Molecule SMILES: C1C2C1C1C3CN1C23
Rotational constants A, B, C (GHz): 5.31431, 2.11736, 2.043
Dipole moment mu (Debye): 1.5368
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 726.6648
Zero-point vibrational energy (Hartree): 0.145734
Internal energy at 0 K (Hartree): -326.637322
Internal energy at 298.15 K (Hartree): -326.631971
Enthalpy at 298.15 K (Hartree): -326.631027
Free energy at 298.15 K (Hartree): -326.666315
Heat capacity at 298.15 K (cal/mol K): 23.381
Atomization energy at 0 K (kcal/mol): -1646.3326124
Atomization energy at 298.15 K (kcal/mol): -1658.0846009521
Atomization enthalpy at 298.15 K (kcal/mol): -1667.568144469
Atomization free energy at 298.15 K (kcal/mol): -1531.0315987041