Molecule SMILES: C1C=C2C3NC3C3C1C23
Rotational constants A, B, C (GHz): 3.18839, 1.98522, 1.64936
Dipole moment mu (Debye): 1.189
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 869.866
Zero-point vibrational energy (Hartree): 0.15116
Internal energy at 0 K (Hartree): -364.721252
Internal energy at 298.15 K (Hartree): -364.715145
Enthalpy at 298.15 K (Hartree): -364.714201
Free energy at 298.15 K (Hartree): -364.751294
Heat capacity at 298.15 K (cal/mol K): 26.612
Atomization energy at 0 K (kcal/mol): -1795.151391822
Atomization energy at 298.15 K (kcal/mol): -1807.3181638231
Atomization enthalpy at 298.15 K (kcal/mol): -1817.394075836
Atomization free energy at 298.15 K (kcal/mol): -1671.381516662