Molecule SMILES: CC1CCC2=C1C=NO2
Rotational constants A, B, C (GHz): 2.94812, 1.5548, 1.07094
Dipole moment mu (Debye): 3.5587
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1114.4832
Zero-point vibrational energy (Hartree): 0.150037
Internal energy at 0 K (Hartree): -401.956244
Internal energy at 298.15 K (Hartree): -401.948759
Enthalpy at 298.15 K (Hartree): -401.947815
Free energy at 298.15 K (Hartree): -401.988298
Heat capacity at 298.15 K (cal/mol K): 28.944
Atomization energy at 0 K (kcal/mol): -1805.9351339871
Atomization energy at 298.15 K (kcal/mol): -1817.2365710771
Atomization enthalpy at 298.15 K (kcal/mol): -1827.31248309
Atomization free energy at 298.15 K (kcal/mol): -1683.1717832631