Molecule SMILES: C1C=CC(=NO)CC1=O
Rotational constants A, B, C (GHz): 3.24711, 1.16986, 0.90969
Dipole moment mu (Debye): 2.6475
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1230.3125
Zero-point vibrational energy (Hartree): 0.12414
Internal energy at 0 K (Hartree): -437.882028
Internal energy at 298.15 K (Hartree): -437.87398
Enthalpy at 298.15 K (Hartree): -437.873036
Free energy at 298.15 K (Hartree): -437.915005
Heat capacity at 298.15 K (cal/mol K): 30.365
Atomization energy at 0 K (kcal/mol): -1623.030693194
Atomization energy at 298.15 K (kcal/mol): -1632.2011097201
Atomization enthalpy at 298.15 K (kcal/mol): -1641.091029723
Atomization free energy at 298.15 K (kcal/mol): -1513.961471377