Molecule SMILES: OC1CC2=C(C1)C=NO2
Rotational constants A, B, C (GHz): 4.60826, 1.19316, 0.97871
Dipole moment mu (Debye): 3.3632
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1141.9867
Zero-point vibrational energy (Hartree): 0.126394
Internal energy at 0 K (Hartree): -437.8795
Internal energy at 298.15 K (Hartree): -437.872311
Enthalpy at 298.15 K (Hartree): -437.871367
Free energy at 298.15 K (Hartree): -437.911395
Heat capacity at 298.15 K (cal/mol K): 27.717
Atomization energy at 0 K (kcal/mol): -1621.4443504421
Atomization energy at 298.15 K (kcal/mol): -1631.1537971991
Atomization enthalpy at 298.15 K (kcal/mol): -1640.043717202
Atomization free energy at 298.15 K (kcal/mol): -1511.6961638871