Molecule SMILES: CC1OCC(C=C1)=NO
Rotational constants A, B, C (GHz): 4.06124, 1.02316, 0.87172
Dipole moment mu (Debye): 1.3983
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1328.8711
Zero-point vibrational energy (Hartree): 0.147414
Internal energy at 0 K (Hartree): -439.055323
Internal energy at 298.15 K (Hartree): -439.04681
Enthalpy at 298.15 K (Hartree): -439.045866
Free energy at 298.15 K (Hartree): -439.08844
Heat capacity at 298.15 K (cal/mol K): 32.442
Atomization energy at 0 K (kcal/mol): -1731.4322454351
Atomization energy at 298.15 K (kcal/mol): -1742.0879757641
Atomization enthalpy at 298.15 K (kcal/mol): -1752.163887777
Atomization free energy at 298.15 K (kcal/mol): -1609.0799131061