Molecule SMILES: CC1C2C(O)CN2C1=O
Rotational constants A, B, C (GHz): 2.21466, 1.79096, 1.33122
Dipole moment mu (Debye): 3.9266
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1023.6908
Zero-point vibrational energy (Hartree): 0.14758
Internal energy at 0 K (Hartree): -439.068526
Internal energy at 298.15 K (Hartree): -439.060098
Enthalpy at 298.15 K (Hartree): -439.059154
Free energy at 298.15 K (Hartree): -439.10165
Heat capacity at 298.15 K (cal/mol K): 31.584
Atomization energy at 0 K (kcal/mol): -1739.7172467621
Atomization energy at 298.15 K (kcal/mol): -1750.426315356
Atomization enthalpy at 298.15 K (kcal/mol): -1760.502227369
Atomization free energy at 298.15 K (kcal/mol): -1617.369306996