Molecule SMILES: CC1CNC2=C1N=CO2
Rotational constants A, B, C (GHz): 3.03834, 1.62013, 1.10867
Dipole moment mu (Debye): 2.3936
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1069.5766
Zero-point vibrational energy (Hartree): 0.138915
Internal energy at 0 K (Hartree): -418.025694
Internal energy at 298.15 K (Hartree): -418.018279
Enthalpy at 298.15 K (Hartree): -418.017335
Free energy at 298.15 K (Hartree): -418.057707
Heat capacity at 298.15 K (cal/mol K): 28.465
Atomization energy at 0 K (kcal/mol): -1700.911462693
Atomization energy at 298.15 K (kcal/mol): -1711.3676451601
Atomization enthalpy at 298.15 K (kcal/mol): -1720.850561168
Atomization free energy at 298.15 K (kcal/mol): -1584.499758067