Molecule SMILES: CC1(CCC=C1)C
Rotational constants A, B, C (GHz): 4.07202, 2.23422, 2.14319
Dipole moment mu (Debye): 0.1198
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 756.1592
Zero-point vibrational energy (Hartree): 0.171962
Internal energy at 0 K (Hartree): -273.806375
Internal energy at 298.15 K (Hartree): -273.798985
Enthalpy at 298.15 K (Hartree): -273.798041
Free energy at 298.15 K (Hartree): -273.837238
Heat capacity at 298.15 K (cal/mol K): 28.681
Atomization energy at 0 K (kcal/mol): -1804.524493755
Atomization energy at 298.15 K (kcal/mol): -1816.7740969441
Atomization enthalpy at 298.15 K (kcal/mol): -1827.44425998
Atomization free energy at 298.15 K (kcal/mol): -1679.775704555