Molecule SMILES: CCC1(CC1OC)C=O
Rotational constants A, B, C (GHz): 1.86839, 1.32218, 0.97451
Dipole moment mu (Debye): 2.6125
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1339.3943
Zero-point vibrational energy (Hartree): 0.179338
Internal energy at 0 K (Hartree): -424.219678
Internal energy at 298.15 K (Hartree): -424.209332
Enthalpy at 298.15 K (Hartree): -424.208388
Free energy at 298.15 K (Hartree): -424.255187
Heat capacity at 298.15 K (cal/mol K): 36.968
Atomization energy at 0 K (kcal/mol): -1982.8280385601
Atomization energy at 298.15 K (kcal/mol): -1994.9998306331
Atomization enthalpy at 298.15 K (kcal/mol): -2006.8547306611
Atomization free energy at 298.15 K (kcal/mol): -1842.22837202