Molecule SMILES: OCC1C2CC2C1=NO
Rotational constants A, B, C (GHz): 2.32667, 1.54297, 1.02628
Dipole moment mu (Debye): 2.1399
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1157.0631
Zero-point vibrational energy (Hartree): 0.147314
Internal energy at 0 K (Hartree): -439.006756
Internal energy at 298.15 K (Hartree): -438.998279
Enthalpy at 298.15 K (Hartree): -438.997335
Free energy at 298.15 K (Hartree): -439.039714
Heat capacity at 298.15 K (cal/mol K): 32.623
Atomization energy at 0 K (kcal/mol): -1700.9560158321
Atomization energy at 298.15 K (kcal/mol): -1711.6343364851
Atomization enthalpy at 298.15 K (kcal/mol): -1721.710248498
Atomization free energy at 298.15 K (kcal/mol): -1578.5039095721