Molecule SMILES: CC1NC1C(=O)C(N)=O
Rotational constants A, B, C (GHz): 3.18567, 1.04879, 0.92884
Dipole moment mu (Debye): 0.777
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 1299.3448
Zero-point vibrational energy (Hartree): 0.135203
Internal energy at 0 K (Hartree): -455.168477
Internal energy at 298.15 K (Hartree): -455.159182
Enthalpy at 298.15 K (Hartree): -455.158238
Free energy at 298.15 K (Hartree): -455.203175
Heat capacity at 298.15 K (cal/mol K): 33.626
Atomization energy at 0 K (kcal/mol): -1653.8332274771
Atomization energy at 298.15 K (kcal/mol): -1663.109065515
Atomization enthalpy at 298.15 K (kcal/mol): -1672.591981523
Atomization free energy at 298.15 K (kcal/mol): -1538.850360844