Molecule SMILES: C1CN1C12CN3C1CC23
Rotational constants A, B, C (GHz): 3.67176, 1.39028, 1.25911
Dipole moment mu (Debye): 1.8937
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1059.5883
Zero-point vibrational energy (Hartree): 0.160323
Internal energy at 0 K (Hartree): -381.93609
Internal energy at 298.15 K (Hartree): -381.928827
Enthalpy at 298.15 K (Hartree): -381.927882
Free energy at 298.15 K (Hartree): -381.968026
Heat capacity at 298.15 K (cal/mol K): 29.05
Atomization energy at 0 K (kcal/mol): -1781.017379106
Atomization energy at 298.15 K (kcal/mol): -1793.3466759381
Atomization enthalpy at 298.15 K (kcal/mol): -1804.014956447
Atomization free energy at 298.15 K (kcal/mol): -1651.442418187