Molecule SMILES: CC1CN1C1=NON=C1
Rotational constants A, B, C (GHz): 3.73872, 1.20113, 1.08137
Dipole moment mu (Debye): 4.2563
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1130.0954
Zero-point vibrational energy (Hartree): 0.124399
Internal energy at 0 K (Hartree): -433.997843
Internal energy at 298.15 K (Hartree): -433.9901
Enthalpy at 298.15 K (Hartree): -433.989156
Free energy at 298.15 K (Hartree): -434.030728
Heat capacity at 298.15 K (cal/mol K): 28.546
Atomization energy at 0 K (kcal/mol): -1534.83053819
Atomization energy at 298.15 K (kcal/mol): -1544.191717452
Atomization enthalpy at 298.15 K (kcal/mol): -1553.081637455
Atomization free energy at 298.15 K (kcal/mol): -1425.343395379