Molecule SMILES: CC1(O)C2C1C1CC2C1
Rotational constants A, B, C (GHz): 3.41559, 1.42777, 1.28308
Dipole moment mu (Debye): 1.3319
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1079.4311
Zero-point vibrational energy (Hartree): 0.184103
Internal energy at 0 K (Hartree): -387.046265
Internal energy at 298.15 K (Hartree): -387.038523
Enthalpy at 298.15 K (Hartree): -387.037579
Free energy at 298.15 K (Hartree): -387.077805
Heat capacity at 298.15 K (cal/mol K): 32.425
Atomization energy at 0 K (kcal/mol): -2010.6856731061
Atomization energy at 298.15 K (kcal/mol): -2024.492126124
Atomization enthalpy at 298.15 K (kcal/mol): -2036.347026152
Atomization free energy at 298.15 K (kcal/mol): -1867.851447017