Molecule SMILES: CC1CC11OCC1=NO
Rotational constants A, B, C (GHz): 3.29441, 1.06692, 0.94037
Dipole moment mu (Debye): 0.8325
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1299.454
Zero-point vibrational energy (Hartree): 0.14525
Internal energy at 0 K (Hartree): -439.005431
Internal energy at 298.15 K (Hartree): -438.996343
Enthalpy at 298.15 K (Hartree): -438.995399
Free energy at 298.15 K (Hartree): -439.0393
Heat capacity at 298.15 K (cal/mol K): 33.57
Atomization energy at 0 K (kcal/mol): -1700.1245664071
Atomization energy at 298.15 K (kcal/mol): -1710.4194790611
Atomization enthalpy at 298.15 K (kcal/mol): -1720.4953910741
Atomization free energy at 298.15 K (kcal/mol): -1578.2441208461