Molecule SMILES: OC1C2C3C1CC23C=O
Rotational constants A, B, C (GHz): 4.62958, 1.11362, 1.02564
Dipole moment mu (Debye): 2.6884
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1151.7795
Zero-point vibrational energy (Hartree): 0.13569
Internal energy at 0 K (Hartree): -421.7802
Internal energy at 298.15 K (Hartree): -421.772559
Enthalpy at 298.15 K (Hartree): -421.771615
Free energy at 298.15 K (Hartree): -421.812293
Heat capacity at 298.15 K (cal/mol K): 29.683
Atomization energy at 0 K (kcal/mol): -1707.7368780861
Atomization energy at 298.15 K (kcal/mol): -1718.051871028
Atomization enthalpy at 298.15 K (kcal/mol): -1727.534787036
Atomization free energy at 298.15 K (kcal/mol): -1591.735564346