Molecule SMILES: O=CNC12C3CC1CC23
Rotational constants A, B, C (GHz): 3.51242, 1.35522, 1.20218
Dipole moment mu (Debye): 3.3455
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1070.8094
Zero-point vibrational energy (Hartree): 0.149156
Internal energy at 0 K (Hartree): -401.92038
Internal energy at 298.15 K (Hartree): -401.912801
Enthalpy at 298.15 K (Hartree): -401.911857
Free energy at 298.15 K (Hartree): -401.953004
Heat capacity at 298.15 K (cal/mol K): 29.322
Atomization energy at 0 K (kcal/mol): -1783.430151211
Atomization energy at 298.15 K (kcal/mol): -1794.6726024551
Atomization enthalpy at 298.15 K (kcal/mol): -1804.748514468
Atomization free energy at 298.15 K (kcal/mol): -1661.024480617