Molecule SMILES: ON=C1CC2CC2C1=O
Rotational constants A, B, C (GHz): 3.02402, 1.44567, 1.10873
Dipole moment mu (Debye): 3.0286
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1079.625
Zero-point vibrational energy (Hartree): 0.124702
Internal energy at 0 K (Hartree): -437.855731
Internal energy at 298.15 K (Hartree): -437.848065
Enthalpy at 298.15 K (Hartree): -437.847121
Free energy at 298.15 K (Hartree): -437.888043
Heat capacity at 298.15 K (cal/mol K): 29.513
Atomization energy at 0 K (kcal/mol): -1606.529089021
Atomization energy at 298.15 K (kcal/mol): -1615.939213985
Atomization enthalpy at 298.15 K (kcal/mol): -1624.829133988
Atomization free energy at 298.15 K (kcal/mol): -1497.042573719