Molecule SMILES: COC1CC(CO1)=NO
Rotational constants A, B, C (GHz): 3.68411, 0.96607, 0.92651
Dipole moment mu (Debye): 0.4175
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1326.6538
Zero-point vibrational energy (Hartree): 0.146459
Internal energy at 0 K (Hartree): -476.181377
Internal energy at 298.15 K (Hartree): -476.172338
Enthalpy at 298.15 K (Hartree): -476.171394
Free energy at 298.15 K (Hartree): -476.215671
Heat capacity at 298.15 K (cal/mol K): 32.727
Atomization energy at 0 K (kcal/mol): -1673.8564121581
Atomization energy at 298.15 K (kcal/mol): -1684.181445244
Atomization enthalpy at 298.15 K (kcal/mol): -1694.257357257
Atomization free energy at 298.15 K (kcal/mol): -1551.98663425