Molecule SMILES: O=CC(=O)C1CCC=C1
Rotational constants A, B, C (GHz): 3.0621, 1.23768, 1.01718
Dipole moment mu (Debye): 1.2244
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0945
HOMO-LUMO gap (Hartree): 0.1433
Electronic spatial extent r2 (Bohr^2): 1182.1864
Zero-point vibrational energy (Hartree): 0.135231
Internal energy at 0 K (Hartree): -421.856245
Internal energy at 298.15 K (Hartree): -421.847767
Enthalpy at 298.15 K (Hartree): -421.846823
Free energy at 298.15 K (Hartree): -421.890444
Heat capacity at 298.15 K (cal/mol K): 30.31
Atomization energy at 0 K (kcal/mol): -1755.4557999911
Atomization energy at 298.15 K (kcal/mol): -1765.2455679
Atomization enthalpy at 298.15 K (kcal/mol): -1774.728483908
Atomization free energy at 298.15 K (kcal/mol): -1640.776020205