Molecule SMILES: CC1=NOC(=C1)C1CN1
Rotational constants A, B, C (GHz): 5.79878, 0.95113, 0.87264
Dipole moment mu (Debye): 2.4859
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1339.3316
Zero-point vibrational energy (Hartree): 0.136903
Internal energy at 0 K (Hartree): -417.9857
Internal energy at 298.15 K (Hartree): -417.97757
Enthalpy at 298.15 K (Hartree): -417.976626
Free energy at 298.15 K (Hartree): -418.018989
Heat capacity at 298.15 K (cal/mol K): 29.79
Atomization energy at 0 K (kcal/mol): -1675.814867747
Atomization energy at 298.15 K (kcal/mol): -1685.822381279
Atomization enthalpy at 298.15 K (kcal/mol): -1695.305297287
Atomization free energy at 298.15 K (kcal/mol): -1560.203864605