Molecule SMILES: O=CC1C2C3C2C(=O)C13
Rotational constants A, B, C (GHz): 2.94911, 1.46169, 1.16906
Dipole moment mu (Debye): 4.0321
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1030.2236
Zero-point vibrational energy (Hartree): 0.112008
Internal energy at 0 K (Hartree): -420.595699
Internal energy at 298.15 K (Hartree): -420.58848
Enthalpy at 298.15 K (Hartree): -420.587536
Free energy at 298.15 K (Hartree): -420.628008
Heat capacity at 298.15 K (cal/mol K): 27.224
Atomization energy at 0 K (kcal/mol): -1592.3034599911
Atomization energy at 298.15 K (kcal/mol): -1601.106156243
Atomization enthalpy at 298.15 K (kcal/mol): -1609.403080241
Atomization free energy at 298.15 K (kcal/mol): -1489.8086499671