Molecule SMILES: OC1CCC2=C1C=NO2
Rotational constants A, B, C (GHz): 3.03677, 1.554, 1.1202
Dipole moment mu (Debye): 2.3565
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1047.3715
Zero-point vibrational energy (Hartree): 0.12655
Internal energy at 0 K (Hartree): -437.880235
Internal energy at 298.15 K (Hartree): -437.872991
Enthalpy at 298.15 K (Hartree): -437.872046
Free energy at 298.15 K (Hartree): -437.912266
Heat capacity at 298.15 K (cal/mol K): 27.702
Atomization energy at 0 K (kcal/mol): -1621.9055695571
Atomization energy at 298.15 K (kcal/mol): -1631.5805033191
Atomization enthalpy at 298.15 K (kcal/mol): -1640.469795813
Atomization free energy at 298.15 K (kcal/mol): -1512.242724226