Molecule SMILES: c1c[nH]c2c1NCC2
Rotational constants A, B, C (GHz): 4.71865, 2.03605, 1.45932
Dipole moment mu (Debye): 1.9035
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.1642
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 834.3308
Zero-point vibrational energy (Hartree): 0.135056
Internal energy at 0 K (Hartree): -342.807769
Internal energy at 298.15 K (Hartree): -342.801406
Enthalpy at 298.15 K (Hartree): -342.800462
Free energy at 298.15 K (Hartree): -342.837974
Heat capacity at 298.15 K (cal/mol K): 25.371
Atomization energy at 0 K (kcal/mol): -1604.685467579
Atomization energy at 298.15 K (kcal/mol): -1614.91323677
Atomization enthalpy at 298.15 K (kcal/mol): -1623.803784282
Atomization free energy at 298.15 K (kcal/mol): -1496.522368758