Molecule SMILES: O=CC1CC(=O)CC=C1
Rotational constants A, B, C (GHz): 3.1211, 1.11955, 0.87231
Dipole moment mu (Debye): 3.1319
Isotropic polarizability alpha (Bohr^3): 76.0
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1278.5471
Zero-point vibrational energy (Hartree): 0.135237
Internal energy at 0 K (Hartree): -421.866303
Internal energy at 298.15 K (Hartree): -421.857935
Enthalpy at 298.15 K (Hartree): -421.856991
Free energy at 298.15 K (Hartree): -421.900513
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1761.7672855131
Atomization energy at 298.15 K (kcal/mol): -1771.626079412
Atomization enthalpy at 298.15 K (kcal/mol): -1781.10899542
Atomization free energy at 298.15 K (kcal/mol): -1647.094408326