Molecule SMILES: C1CC1C(=NO)C2CC2
Rotational constants A, B, C (GHz): 1.94583, 1.45371, 0.95048
Dipole moment mu (Debye): 0.8418
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1296.4829
Zero-point vibrational energy (Hartree): 0.170481
Internal energy at 0 K (Hartree): -403.080747
Internal energy at 298.15 K (Hartree): -403.071595
Enthalpy at 298.15 K (Hartree): -403.07065
Free energy at 298.15 K (Hartree): -403.115274
Heat capacity at 298.15 K (cal/mol K): 34.546
Atomization energy at 0 K (kcal/mol): -1883.7192671
Atomization energy at 298.15 K (kcal/mol): -1895.751752175
Atomization enthalpy at 298.15 K (kcal/mol): -1907.013028689
Atomization free energy at 298.15 K (kcal/mol): -1749.136784361