Molecule SMILES: CC1C2C(O)C2NC1=O
Rotational constants A, B, C (GHz): 2.35468, 1.68185, 1.38547
Dipole moment mu (Debye): 3.4084
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1008.4282
Zero-point vibrational energy (Hartree): 0.148274
Internal energy at 0 K (Hartree): -439.110767
Internal energy at 298.15 K (Hartree): -439.102367
Enthalpy at 298.15 K (Hartree): -439.101423
Free energy at 298.15 K (Hartree): -439.143573
Heat capacity at 298.15 K (cal/mol K): 32.167
Atomization energy at 0 K (kcal/mol): -1766.2238544311
Atomization energy at 298.15 K (kcal/mol): -1776.950493277
Atomization enthalpy at 298.15 K (kcal/mol): -1787.0264052901
Atomization free energy at 298.15 K (kcal/mol): -1643.676366803