Molecule SMILES: O=CC12NC3C1C2C3=O
Rotational constants A, B, C (GHz): 4.10178, 1.28092, 1.13763
Dipole moment mu (Debye): 3.2938
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0534
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1030.2338
Zero-point vibrational energy (Hartree): 0.100182
Internal energy at 0 K (Hartree): -436.629279
Internal energy at 298.15 K (Hartree): -436.622084
Enthalpy at 298.15 K (Hartree): -436.62114
Free energy at 298.15 K (Hartree): -436.661285
Heat capacity at 298.15 K (cal/mol K): 26.916
Atomization energy at 0 K (kcal/mol): -1464.771040867
Atomization energy at 298.15 K (kcal/mol): -1472.699617082
Atomization enthalpy at 298.15 K (kcal/mol): -1480.403545075
Atomization free energy at 298.15 K (kcal/mol): -1368.4634695831