Molecule SMILES: C1NC1C12CN1CC=C2
Rotational constants A, B, C (GHz): 3.44845, 1.32225, 1.17244
Dipole moment mu (Debye): 0.2751
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1114.235
Zero-point vibrational energy (Hartree): 0.161242
Internal energy at 0 K (Hartree): -382.017691
Internal energy at 298.15 K (Hartree): -382.010114
Enthalpy at 298.15 K (Hartree): -382.00917
Free energy at 298.15 K (Hartree): -382.049896
Heat capacity at 298.15 K (cal/mol K): 30.091
Atomization energy at 0 K (kcal/mol): -1832.222741015
Atomization energy at 298.15 K (kcal/mol): -1844.355000021
Atomization enthalpy at 298.15 K (kcal/mol): -1855.023908039
Atomization free energy at 298.15 K (kcal/mol): -1702.816580017