Molecule SMILES: O=CC12CN3C1C2C3=O
Rotational constants A, B, C (GHz): 4.15244, 1.28612, 1.1494
Dipole moment mu (Debye): 2.6079
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1023.2702
Zero-point vibrational energy (Hartree): 0.100245
Internal energy at 0 K (Hartree): -436.636853
Internal energy at 298.15 K (Hartree): -436.629692
Enthalpy at 298.15 K (Hartree): -436.628748
Free energy at 298.15 K (Hartree): -436.668867
Heat capacity at 298.15 K (cal/mol K): 26.542
Atomization energy at 0 K (kcal/mol): -1469.523794033
Atomization energy at 298.15 K (kcal/mol): -1477.473705554
Atomization enthalpy at 298.15 K (kcal/mol): -1485.177633547
Atomization free energy at 298.15 K (kcal/mol): -1373.221242821