Molecule SMILES: O=CNC12CC3C1CC23
Rotational constants A, B, C (GHz): 3.29873, 1.36728, 1.26594
Dipole moment mu (Debye): 3.3759
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1054.7379
Zero-point vibrational energy (Hartree): 0.148476
Internal energy at 0 K (Hartree): -401.898545
Internal energy at 298.15 K (Hartree): -401.890948
Enthalpy at 298.15 K (Hartree): -401.890003
Free energy at 298.15 K (Hartree): -401.931328
Heat capacity at 298.15 K (cal/mol K): 29.332
Atomization energy at 0 K (kcal/mol): -1769.728492196
Atomization energy at 298.15 K (kcal/mol): -1780.959648278
Atomization enthalpy at 298.15 K (kcal/mol): -1791.034932782
Atomization free energy at 298.15 K (kcal/mol): -1647.422595533