Molecule SMILES: O=C1CC2CC1C1CC21
Rotational constants A, B, C (GHz): 3.15955, 1.62372, 1.46052
Dipole moment mu (Debye): 2.9102
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 963.1354
Zero-point vibrational energy (Hartree): 0.162938
Internal energy at 0 K (Hartree): -385.913273
Internal energy at 298.15 K (Hartree): -385.906692
Enthalpy at 298.15 K (Hartree): -385.905748
Free energy at 298.15 K (Hartree): -385.943985
Heat capacity at 298.15 K (cal/mol K): 28.117
Atomization energy at 0 K (kcal/mol): -1927.5746160921
Atomization energy at 298.15 K (kcal/mol): -1940.332501571
Atomization enthalpy at 298.15 K (kcal/mol): -1951.001409589
Atomization free energy at 298.15 K (kcal/mol): -1797.5917743231