Molecule SMILES: CC12NC(=O)C1(N)C2O
Rotational constants A, B, C (GHz): 2.41379, 1.52491, 1.23728
Dipole moment mu (Debye): 2.1545
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1061.825
Zero-point vibrational energy (Hartree): 0.135573
Internal energy at 0 K (Hartree): -455.133711
Internal energy at 298.15 K (Hartree): -455.124975
Enthalpy at 298.15 K (Hartree): -455.124031
Free energy at 298.15 K (Hartree): -455.16655
Heat capacity at 298.15 K (cal/mol K): 33.328
Atomization energy at 0 K (kcal/mol): -1632.0172495831
Atomization energy at 298.15 K (kcal/mol): -1641.643865152
Atomization enthalpy at 298.15 K (kcal/mol): -1651.12678116
Atomization free energy at 298.15 K (kcal/mol): -1515.867843719