Molecule SMILES: CC1=CC2CCC2C1=O
Rotational constants A, B, C (GHz): 2.84347, 1.51761, 1.12962
Dipole moment mu (Debye): 3.1948
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1123.0202
Zero-point vibrational energy (Hartree): 0.160144
Internal energy at 0 K (Hartree): -385.927049
Internal energy at 298.15 K (Hartree): -385.918785
Enthalpy at 298.15 K (Hartree): -385.917841
Free energy at 298.15 K (Hartree): -385.960463
Heat capacity at 298.15 K (cal/mol K): 31.002
Atomization energy at 0 K (kcal/mol): -1936.2191800761
Atomization energy at 298.15 K (kcal/mol): -1947.9209679081
Atomization enthalpy at 298.15 K (kcal/mol): -1958.589875926
Atomization free energy at 298.15 K (kcal/mol): -1807.9318676251