Molecule SMILES: O=C1NC=CC1C1CN1
Rotational constants A, B, C (GHz): 3.06912, 1.34651, 0.98536
Dipole moment mu (Debye): 3.2268
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1163.5245
Zero-point vibrational energy (Hartree): 0.137585
Internal energy at 0 K (Hartree): -418.017562
Internal energy at 298.15 K (Hartree): -418.009597
Enthalpy at 298.15 K (Hartree): -418.008653
Free energy at 298.15 K (Hartree): -418.050742
Heat capacity at 298.15 K (cal/mol K): 29.898
Atomization energy at 0 K (kcal/mol): -1695.808559505
Atomization energy at 298.15 K (kcal/mol): -1705.919612022
Atomization enthalpy at 298.15 K (kcal/mol): -1715.40252803
Atomization free energy at 298.15 K (kcal/mol): -1580.1291578821