Molecule SMILES: O=CC12C3N1CC2C3=O
Rotational constants A, B, C (GHz): 2.90125, 1.47628, 1.25802
Dipole moment mu (Debye): 2.3611
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 994.1921
Zero-point vibrational energy (Hartree): 0.100487
Internal energy at 0 K (Hartree): -436.636563
Internal energy at 298.15 K (Hartree): -436.629471
Enthalpy at 298.15 K (Hartree): -436.628527
Free energy at 298.15 K (Hartree): -436.668553
Heat capacity at 298.15 K (cal/mol K): 26.442
Atomization energy at 0 K (kcal/mol): -1469.3418164231
Atomization energy at 298.15 K (kcal/mol): -1477.3350260651
Atomization enthalpy at 298.15 K (kcal/mol): -1485.038954058
Atomization free energy at 298.15 K (kcal/mol): -1373.024204995