Molecule SMILES: CC12CC(C1)(C2)C1CO1
Rotational constants A, B, C (GHz): 4.43006, 1.00061, 0.99288
Dipole moment mu (Debye): 1.7877
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3521
Electronic spatial extent r2 (Bohr^2): 1303.6441
Zero-point vibrational energy (Hartree): 0.182354
Internal energy at 0 K (Hartree): -387.025927
Internal energy at 298.15 K (Hartree): -387.017468
Enthalpy at 298.15 K (Hartree): -387.016524
Free energy at 298.15 K (Hartree): -387.059165
Heat capacity at 298.15 K (cal/mol K): 32.943
Atomization energy at 0 K (kcal/mol): -1997.9233950641
Atomization energy at 298.15 K (kcal/mol): -2011.2799241291
Atomization enthalpy at 298.15 K (kcal/mol): -2023.134824157
Atomization free energy at 298.15 K (kcal/mol): -1856.1546792571