Molecule SMILES: N1C2C1C1NC21
Rotational constants A, B, C (GHz): 7.83461, 4.13288, 3.97847
Dipole moment mu (Debye): 2.8506
Isotropic polarizability alpha (Bohr^3): 48.92
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 409.7592
Zero-point vibrational energy (Hartree): 0.097677
Internal energy at 0 K (Hartree): -265.289023
Internal energy at 298.15 K (Hartree): -265.284536
Enthalpy at 298.15 K (Hartree): -265.283592
Free energy at 298.15 K (Hartree): -265.316426
Heat capacity at 298.15 K (cal/mol K): 18.091
Atomization energy at 0 K (kcal/mol): -1087.206405675
Atomization energy at 298.15 K (kcal/mol): -1095.055915756
Atomization enthalpy at 298.15 K (kcal/mol): -1101.575734266
Atomization free energy at 298.15 K (kcal/mol): -1008.910225218