Molecule SMILES: CC12COC1C2CC#N
Rotational constants A, B, C (GHz): 3.30818, 1.03055, 0.90734
Dipole moment mu (Debye): 5.0707
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1312.8366
Zero-point vibrational energy (Hartree): 0.147033
Internal energy at 0 K (Hartree): -401.921496
Internal energy at 298.15 K (Hartree): -401.912822
Enthalpy at 298.15 K (Hartree): -401.911878
Free energy at 298.15 K (Hartree): -401.955316
Heat capacity at 298.15 K (cal/mol K): 31.918
Atomization energy at 0 K (kcal/mol): -1784.1304512551
Atomization energy at 298.15 K (kcal/mol): -1794.685780144
Atomization enthalpy at 298.15 K (kcal/mol): -1804.761692157
Atomization free energy at 298.15 K (kcal/mol): -1662.475281425