Molecule SMILES: O=CC12CC(=O)C1N2
Rotational constants A, B, C (GHz): 4.48595, 1.54447, 1.32084
Dipole moment mu (Debye): 1.8882
Isotropic polarizability alpha (Bohr^3): 60.67
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 886.3872
Zero-point vibrational energy (Hartree): 0.094662
Internal energy at 0 K (Hartree): -398.579243
Internal energy at 298.15 K (Hartree): -398.572387
Enthalpy at 298.15 K (Hartree): -398.571442
Free energy at 298.15 K (Hartree): -398.610628
Heat capacity at 298.15 K (cal/mol K): 24.986
Atomization energy at 0 K (kcal/mol): -1337.2210514911
Atomization energy at 298.15 K (kcal/mol): -1344.4731730041
Atomization enthalpy at 298.15 K (kcal/mol): -1351.584104992
Atomization free energy at 298.15 K (kcal/mol): -1249.6509155231