Molecule SMILES: OCC12CC1CC2=NO
Rotational constants A, B, C (GHz): 2.12713, 1.54101, 0.99293
Dipole moment mu (Debye): 1.8995
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1195.2351
Zero-point vibrational energy (Hartree): 0.146837
Internal energy at 0 K (Hartree): -439.008117
Internal energy at 298.15 K (Hartree): -438.999324
Enthalpy at 298.15 K (Hartree): -438.99838
Free energy at 298.15 K (Hartree): -439.041768
Heat capacity at 298.15 K (cal/mol K): 33.115
Atomization energy at 0 K (kcal/mol): -1701.8100555811
Atomization energy at 298.15 K (kcal/mol): -1712.29008339
Atomization enthalpy at 298.15 K (kcal/mol): -1722.365995403
Atomization free energy at 298.15 K (kcal/mol): -1579.792813058