Molecule SMILES: OC1C=CC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.20662, 1.42104, 1.09411
Dipole moment mu (Debye): 3.4079
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1082.779
Zero-point vibrational energy (Hartree): 0.136937
Internal energy at 0 K (Hartree): -421.842048
Internal energy at 298.15 K (Hartree): -421.834293
Enthalpy at 298.15 K (Hartree): -421.833348
Free energy at 298.15 K (Hartree): -421.874302
Heat capacity at 298.15 K (cal/mol K): 30.125
Atomization energy at 0 K (kcal/mol): -1746.547054718
Atomization energy at 298.15 K (kcal/mol): -1756.790511634
Atomization enthalpy at 298.15 K (kcal/mol): -1766.272800133
Atomization free energy at 298.15 K (kcal/mol): -1630.646769927