Molecule SMILES: CC1CCC(C)(O1)C=O
Rotational constants A, B, C (GHz): 2.73601, 1.26675, 1.1102
Dipole moment mu (Debye): 2.0366
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1211.1336
Zero-point vibrational energy (Hartree): 0.180591
Internal energy at 0 K (Hartree): -424.257673
Internal energy at 298.15 K (Hartree): -424.248031
Enthalpy at 298.15 K (Hartree): -424.247087
Free energy at 298.15 K (Hartree): -424.292728
Heat capacity at 298.15 K (cal/mol K): 35.593
Atomization energy at 0 K (kcal/mol): -2006.6702430151
Atomization energy at 298.15 K (kcal/mol): -2019.2838014241
Atomization enthalpy at 298.15 K (kcal/mol): -2031.1387014521
Atomization free energy at 298.15 K (kcal/mol): -1865.7856873891