Molecule SMILES: O=CC1CC2CN1C2
Rotational constants A, B, C (GHz): 4.54111, 1.69636, 1.6008
Dipole moment mu (Debye): 2.4444
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 847.056
Zero-point vibrational energy (Hartree): 0.144039
Internal energy at 0 K (Hartree): -363.832437
Internal energy at 298.15 K (Hartree): -363.825839
Enthalpy at 298.15 K (Hartree): -363.824895
Free energy at 298.15 K (Hartree): -363.863583
Heat capacity at 298.15 K (cal/mol K): 25.516
Atomization energy at 0 K (kcal/mol): -1632.0931781721
Atomization energy at 298.15 K (kcal/mol): -1643.062035492
Atomization enthalpy at 298.15 K (kcal/mol): -1652.545579009
Atomization free energy at 298.15 K (kcal/mol): -1517.887167681