Molecule SMILES: CC1C2CC11CCC1O2
Rotational constants A, B, C (GHz): 2.47015, 1.84083, 1.43533
Dipole moment mu (Debye): 1.651
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1015.8914
Zero-point vibrational energy (Hartree): 0.184428
Internal energy at 0 K (Hartree): -387.028476
Internal energy at 298.15 K (Hartree): -387.021039
Enthalpy at 298.15 K (Hartree): -387.020095
Free energy at 298.15 K (Hartree): -387.059807
Heat capacity at 298.15 K (cal/mol K): 31.235
Atomization energy at 0 K (kcal/mol): -1999.5229155051
Atomization energy at 298.15 K (kcal/mol): -2013.5207587681
Atomization enthalpy at 298.15 K (kcal/mol): -2025.375658796
Atomization free energy at 298.15 K (kcal/mol): -1856.5575400351