Molecule SMILES: CC1C2C3C(CN13)C2=O
Rotational constants A, B, C (GHz): 2.4343, 1.93886, 1.52795
Dipole moment mu (Debye): 1.5721
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 939.5571
Zero-point vibrational energy (Hartree): 0.148642
Internal energy at 0 K (Hartree): -401.90372
Internal energy at 298.15 K (Hartree): -401.896431
Enthalpy at 298.15 K (Hartree): -401.895486
Free energy at 298.15 K (Hartree): -401.935301
Heat capacity at 298.15 K (cal/mol K): 28.998
Atomization energy at 0 K (kcal/mol): -1772.9758512711
Atomization energy at 298.15 K (kcal/mol): -1784.4002801251
Atomization enthalpy at 298.15 K (kcal/mol): -1794.475564629
Atomization free energy at 298.15 K (kcal/mol): -1649.9156887901