Molecule SMILES: CC1C2NC2C(=O)C1=O
Rotational constants A, B, C (GHz): 2.38692, 1.84656, 1.1682
Dipole moment mu (Debye): 5.4683
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0825
HOMO-LUMO gap (Hartree): 0.1492
Electronic spatial extent r2 (Bohr^2): 1030.5252
Zero-point vibrational energy (Hartree): 0.124197
Internal energy at 0 K (Hartree): -437.894357
Internal energy at 298.15 K (Hartree): -437.886428
Enthalpy at 298.15 K (Hartree): -437.885484
Free energy at 298.15 K (Hartree): -437.926956
Heat capacity at 298.15 K (cal/mol K): 29.717
Atomization energy at 0 K (kcal/mol): -1630.7672516551
Atomization energy at 298.15 K (kcal/mol): -1640.0123417521
Atomization enthalpy at 298.15 K (kcal/mol): -1648.902261755
Atomization free energy at 298.15 K (kcal/mol): -1521.4608314361