Molecule SMILES: CC1C(=O)CCC1=NO
Rotational constants A, B, C (GHz): 2.84071, 1.25534, 0.90907
Dipole moment mu (Debye): 2.2496
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1250.7744
Zero-point vibrational energy (Hartree): 0.145986
Internal energy at 0 K (Hartree): -439.084501
Internal energy at 298.15 K (Hartree): -439.075329
Enthalpy at 298.15 K (Hartree): -439.074385
Free energy at 298.15 K (Hartree): -439.119383
Heat capacity at 298.15 K (cal/mol K): 33.363
Atomization energy at 0 K (kcal/mol): -1749.7417030371
Atomization energy at 298.15 K (kcal/mol): -1759.9839049351
Atomization enthalpy at 298.15 K (kcal/mol): -1770.059816948
Atomization free energy at 298.15 K (kcal/mol): -1628.4969240931