Molecule SMILES: OCC12CC(C1)C2=NO
Rotational constants A, B, C (GHz): 2.20211, 1.48858, 1.06131
Dipole moment mu (Debye): 1.625
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1167.2707
Zero-point vibrational energy (Hartree): 0.147171
Internal energy at 0 K (Hartree): -438.978593
Internal energy at 298.15 K (Hartree): -438.969982
Enthalpy at 298.15 K (Hartree): -438.969038
Free energy at 298.15 K (Hartree): -439.012046
Heat capacity at 298.15 K (cal/mol K): 32.573
Atomization energy at 0 K (kcal/mol): -1683.2834798651
Atomization energy at 298.15 K (kcal/mol): -1693.8777143121
Atomization enthalpy at 298.15 K (kcal/mol): -1703.953626325
Atomization free energy at 298.15 K (kcal/mol): -1561.14199056