Molecule SMILES: COC1(C)CCC1=NO
Rotational constants A, B, C (GHz): 2.19277, 1.32316, 1.08693
Dipole moment mu (Debye): 0.7034
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1233.4842
Zero-point vibrational energy (Hartree): 0.167759
Internal energy at 0 K (Hartree): -440.224656
Internal energy at 298.15 K (Hartree): -440.214573
Enthalpy at 298.15 K (Hartree): -440.213629
Free energy at 298.15 K (Hartree): -440.259973
Heat capacity at 298.15 K (cal/mol K): 36.754
Atomization energy at 0 K (kcal/mol): -1837.3476070181
Atomization energy at 298.15 K (kcal/mol): -1848.7952537051
Atomization enthalpy at 298.15 K (kcal/mol): -1860.057157728
Atomization free energy at 298.15 K (kcal/mol): -1703.0048327171