Molecule SMILES: OCC12CC1C(C2)=NO
Rotational constants A, B, C (GHz): 3.93128, 0.92024, 0.82071
Dipole moment mu (Debye): 1.447
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1392.247
Zero-point vibrational energy (Hartree): 0.146458
Internal energy at 0 K (Hartree): -439.00645
Internal energy at 298.15 K (Hartree): -438.997561
Enthalpy at 298.15 K (Hartree): -438.996616
Free energy at 298.15 K (Hartree): -439.040261
Heat capacity at 298.15 K (cal/mol K): 33.423
Atomization energy at 0 K (kcal/mol): -1700.7639980781
Atomization energy at 298.15 K (kcal/mol): -1711.1837850231
Atomization enthalpy at 298.15 K (kcal/mol): -1721.259069527
Atomization free energy at 298.15 K (kcal/mol): -1578.8471569951