Molecule SMILES: CCC12CC3C1COC23
Rotational constants A, B, C (GHz): 2.76395, 1.51651, 1.28883
Dipole moment mu (Debye): 1.4944
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1094.797
Zero-point vibrational energy (Hartree): 0.183973
Internal energy at 0 K (Hartree): -387.055419
Internal energy at 298.15 K (Hartree): -387.047543
Enthalpy at 298.15 K (Hartree): -387.046598
Free energy at 298.15 K (Hartree): -387.087877
Heat capacity at 298.15 K (cal/mol K): 31.316
Atomization energy at 0 K (kcal/mol): -2016.429890492
Atomization energy at 298.15 K (kcal/mol): -2030.1522573041
Atomization enthalpy at 298.15 K (kcal/mol): -2042.006529823
Atomization free energy at 298.15 K (kcal/mol): -1874.1717176651