Molecule SMILES: O=CNC1CC1C1CC1
Rotational constants A, B, C (GHz): 4.06267, 0.84555, 0.76129
Dipole moment mu (Debye): 3.7981
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1520.1998
Zero-point vibrational energy (Hartree): 0.170873
Internal energy at 0 K (Hartree): -403.14308
Internal energy at 298.15 K (Hartree): -403.133864
Enthalpy at 298.15 K (Hartree): -403.13292
Free energy at 298.15 K (Hartree): -403.178588
Heat capacity at 298.15 K (cal/mol K): 33.695
Atomization energy at 0 K (kcal/mol): -1922.833785597
Atomization energy at 298.15 K (kcal/mol): -1934.826110096
Atomization enthalpy at 298.15 K (kcal/mol): -1946.088014119
Atomization free energy at 298.15 K (kcal/mol): -1788.866889187