Molecule SMILES: CC1C2NC2C1=O
Rotational constants A, B, C (GHz): 3.49822, 3.27436, 2.02515
Dipole moment mu (Debye): 3.6452
Isotropic polarizability alpha (Bohr^3): 57.76
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 657.3511
Zero-point vibrational energy (Hartree): 0.113362
Internal energy at 0 K (Hartree): -324.545475
Internal energy at 298.15 K (Hartree): -324.539064
Enthalpy at 298.15 K (Hartree): -324.538119
Free energy at 298.15 K (Hartree): -324.575634
Heat capacity at 298.15 K (cal/mol K): 23.815
Atomization energy at 0 K (kcal/mol): -1356.212611376
Atomization energy at 298.15 K (kcal/mol): -1364.632527138
Atomization enthalpy at 298.15 K (kcal/mol): -1372.33708264
Atomization free energy at 298.15 K (kcal/mol): -1263.885329679