Molecule SMILES: CC1C(N)C(=O)N1C=O
Rotational constants A, B, C (GHz): 2.52179, 1.37835, 0.96823
Dipole moment mu (Debye): 4.9316
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1200.0389
Zero-point vibrational energy (Hartree): 0.135126
Internal energy at 0 K (Hartree): -455.180106
Internal energy at 298.15 K (Hartree): -455.170753
Enthalpy at 298.15 K (Hartree): -455.169809
Free energy at 298.15 K (Hartree): -455.214616
Heat capacity at 298.15 K (cal/mol K): 32.919
Atomization energy at 0 K (kcal/mol): -1661.1305296381
Atomization energy at 298.15 K (kcal/mol): -1670.369972154
Atomization enthalpy at 298.15 K (kcal/mol): -1679.852888162
Atomization free energy at 298.15 K (kcal/mol): -1546.029691313