Molecule SMILES: CC12COC1C(C2)=NO
Rotational constants A, B, C (GHz): 3.14458, 1.19397, 1.00972
Dipole moment mu (Debye): 2.242
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1212.5949
Zero-point vibrational energy (Hartree): 0.146203
Internal energy at 0 K (Hartree): -439.00687
Internal energy at 298.15 K (Hartree): -438.998319
Enthalpy at 298.15 K (Hartree): -438.997375
Free energy at 298.15 K (Hartree): -439.040132
Heat capacity at 298.15 K (cal/mol K): 32.319
Atomization energy at 0 K (kcal/mol): -1701.0275518581
Atomization energy at 298.15 K (kcal/mol): -1711.659436845
Atomization enthalpy at 298.15 K (kcal/mol): -1721.735348858
Atomization free energy at 298.15 K (kcal/mol): -1578.7662083341