Molecule SMILES: OC1CC=C2CN3C1C23
Rotational constants A, B, C (GHz): 2.77948, 1.84593, 1.62609
Dipole moment mu (Debye): 2.5826
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 905.3981
Zero-point vibrational energy (Hartree): 0.149236
Internal energy at 0 K (Hartree): -401.850592
Internal energy at 298.15 K (Hartree): -401.843497
Enthalpy at 298.15 K (Hartree): -401.842553
Free energy at 298.15 K (Hartree): -401.881632
Heat capacity at 298.15 K (cal/mol K): 29.263
Atomization energy at 0 K (kcal/mol): -1739.6375531191
Atomization energy at 298.15 K (kcal/mol): -1751.1837187191
Atomization enthalpy at 298.15 K (kcal/mol): -1761.259630732
Atomization free energy at 298.15 K (kcal/mol): -1616.2379082691