Molecule SMILES: CC1OC2CNC12C=O
Rotational constants A, B, C (GHz): 2.43019, 1.53591, 1.26318
Dipole moment mu (Debye): 1.0174
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1067.1648
Zero-point vibrational energy (Hartree): 0.146886
Internal energy at 0 K (Hartree): -439.048832
Internal energy at 298.15 K (Hartree): -439.040507
Enthalpy at 298.15 K (Hartree): -439.039562
Free energy at 298.15 K (Hartree): -439.081774
Heat capacity at 298.15 K (cal/mol K): 31.219
Atomization energy at 0 K (kcal/mol): -1727.359084516
Atomization energy at 298.15 K (kcal/mol): -1738.1327865371
Atomization enthalpy at 298.15 K (kcal/mol): -1748.208071041
Atomization free energy at 298.15 K (kcal/mol): -1604.8969381121