Molecule SMILES: CC1NC11CNC1=O
Rotational constants A, B, C (GHz): 3.73168, 1.64485, 1.36155
Dipole moment mu (Debye): 2.7296
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 935.8185
Zero-point vibrational energy (Hartree): 0.130846
Internal energy at 0 K (Hartree): -379.918638
Internal energy at 298.15 K (Hartree): -379.91075
Enthalpy at 298.15 K (Hartree): -379.909806
Free energy at 298.15 K (Hartree): -379.951014
Heat capacity at 298.15 K (cal/mol K): 28.502
Atomization energy at 0 K (kcal/mol): -1537.580910137
Atomization energy at 298.15 K (kcal/mol): -1546.851100594
Atomization enthalpy at 298.15 K (kcal/mol): -1555.741648106
Atomization free energy at 298.15 K (kcal/mol): -1430.524109683