Molecule SMILES: O=CNC1CCC=CC1
Rotational constants A, B, C (GHz): 3.43566, 0.96725, 0.87375
Dipole moment mu (Debye): 3.5974
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1381.7087
Zero-point vibrational energy (Hartree): 0.172881
Internal energy at 0 K (Hartree): -403.196988
Internal energy at 298.15 K (Hartree): -403.188312
Enthalpy at 298.15 K (Hartree): -403.187368
Free energy at 298.15 K (Hartree): -403.231534
Heat capacity at 298.15 K (cal/mol K): 32.407
Atomization energy at 0 K (kcal/mol): -1956.661540769
Atomization energy at 298.15 K (kcal/mol): -1968.992720128
Atomization enthalpy at 298.15 K (kcal/mol): -1980.254624151
Atomization free energy at 298.15 K (kcal/mol): -1822.090980701