Molecule SMILES: C1CC(=NO)COC1
Rotational constants A, B, C (GHz): 4.05676, 1.53573, 1.19564
Dipole moment mu (Debye): 1.2591
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 995.5799
Zero-point vibrational energy (Hartree): 0.143373
Internal energy at 0 K (Hartree): -400.964306
Internal energy at 298.15 K (Hartree): -400.956888
Enthalpy at 298.15 K (Hartree): -400.955944
Free energy at 298.15 K (Hartree): -400.995967
Heat capacity at 298.15 K (cal/mol K): 28.335
Atomization energy at 0 K (kcal/mol): -1578.1663097301
Atomization energy at 298.15 K (kcal/mol): -1588.619982161
Atomization enthalpy at 298.15 K (kcal/mol): -1598.103525678
Atomization free energy at 298.15 K (kcal/mol): -1464.027442702