Molecule SMILES: COC1CC(C1)=NO
Rotational constants A, B, C (GHz): 7.44678, 0.97961, 0.89822
Dipole moment mu (Debye): 1.3596
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1260.0502
Zero-point vibrational energy (Hartree): 0.14004
Internal energy at 0 K (Hartree): -400.9337
Internal energy at 298.15 K (Hartree): -400.925175
Enthalpy at 298.15 K (Hartree): -400.924231
Free energy at 298.15 K (Hartree): -400.96708
Heat capacity at 298.15 K (cal/mol K): 30.669
Atomization energy at 0 K (kcal/mol): -1558.9607692761
Atomization energy at 298.15 K (kcal/mol): -1568.719789244
Atomization enthalpy at 298.15 K (kcal/mol): -1578.203332761
Atomization free energy at 298.15 K (kcal/mol): -1445.9005902191