Molecule SMILES: CC1NC1CNC=O
Rotational constants A, B, C (GHz): 5.65513, 0.92201, 0.87103
Dipole moment mu (Debye): 3.658
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1335.8489
Zero-point vibrational energy (Hartree): 0.154155
Internal energy at 0 K (Hartree): -381.123602
Internal energy at 298.15 K (Hartree): -381.114802
Enthalpy at 298.15 K (Hartree): -381.113858
Free energy at 298.15 K (Hartree): -381.158302
Heat capacity at 298.15 K (cal/mol K): 30.887
Atomization energy at 0 K (kcal/mol): -1665.855044899
Atomization energy at 298.15 K (kcal/mol): -1676.330052636
Atomization enthalpy at 298.15 K (kcal/mol): -1686.406592158
Atomization free energy at 298.15 K (kcal/mol): -1546.885613589