Molecule SMILES: O=CC1CC=CCC=C1
Rotational constants A, B, C (GHz): 3.19793, 1.16677, 0.89059
Dipole moment mu (Debye): 2.6575
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1290.9492
Zero-point vibrational energy (Hartree): 0.159369
Internal energy at 0 K (Hartree): -385.905377
Internal energy at 298.15 K (Hartree): -385.896867
Enthalpy at 298.15 K (Hartree): -385.895922
Free energy at 298.15 K (Hartree): -385.939517
Heat capacity at 298.15 K (cal/mol K): 31.665
Atomization energy at 0 K (kcal/mol): -1922.619805028
Atomization energy at 298.15 K (kcal/mol): -1934.1672256461
Atomization enthalpy at 298.15 K (kcal/mol): -1944.835506155
Atomization free energy at 298.15 K (kcal/mol): -1794.7880641111