Molecule SMILES: OC1CC2C(C=O)C12
Rotational constants A, B, C (GHz): 3.35117, 1.71043, 1.40266
Dipole moment mu (Debye): 4.6113
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 909.3205
Zero-point vibrational energy (Hartree): 0.130216
Internal energy at 0 K (Hartree): -383.711318
Internal energy at 298.15 K (Hartree): -383.703912
Enthalpy at 298.15 K (Hartree): -383.702968
Free energy at 298.15 K (Hartree): -383.743088
Heat capacity at 298.15 K (cal/mol K): 27.811
Atomization energy at 0 K (kcal/mol): -1568.3608540961
Atomization energy at 298.15 K (kcal/mol): -1577.9341314001
Atomization enthalpy at 298.15 K (kcal/mol): -1586.824678912
Atomization free energy at 298.15 K (kcal/mol): -1461.283973354