Molecule SMILES: ON=C1CC2CC1C2
Rotational constants A, B, C (GHz): 4.79533, 1.56024, 1.44607
Dipole moment mu (Debye): 1.1525
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 905.4825
Zero-point vibrational energy (Hartree): 0.14419
Internal energy at 0 K (Hartree): -363.813558
Internal energy at 298.15 K (Hartree): -363.806932
Enthalpy at 298.15 K (Hartree): -363.805988
Free energy at 298.15 K (Hartree): -363.844152
Heat capacity at 298.15 K (cal/mol K): 26.774
Atomization energy at 0 K (kcal/mol): -1620.246435761
Atomization energy at 298.15 K (kcal/mol): -1631.1977228291
Atomization enthalpy at 298.15 K (kcal/mol): -1640.681266346
Atomization free energy at 298.15 K (kcal/mol): -1505.694040302