Molecule SMILES: CC1OC11CCC1=NO
Rotational constants A, B, C (GHz): 3.25591, 1.06962, 0.91156
Dipole moment mu (Debye): 1.9173
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1316.4717
Zero-point vibrational energy (Hartree): 0.145165
Internal energy at 0 K (Hartree): -439.015935
Internal energy at 298.15 K (Hartree): -439.006852
Enthalpy at 298.15 K (Hartree): -439.005908
Free energy at 298.15 K (Hartree): -439.049961
Heat capacity at 298.15 K (cal/mol K): 33.53
Atomization energy at 0 K (kcal/mol): -1706.7159209431
Atomization energy at 298.15 K (kcal/mol): -1717.013971142
Atomization enthalpy at 298.15 K (kcal/mol): -1727.089883155
Atomization free energy at 298.15 K (kcal/mol): -1584.933994295