Molecule SMILES: CC1(O)COC1C#N
Rotational constants A, B, C (GHz): 3.1328, 1.75633, 1.45118
Dipole moment mu (Debye): 3.7986
Isotropic polarizability alpha (Bohr^3): 61.61
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 890.5595
Zero-point vibrational energy (Hartree): 0.117197
Internal energy at 0 K (Hartree): -399.787747
Internal energy at 298.15 K (Hartree): -399.779678
Enthalpy at 298.15 K (Hartree): -399.778734
Free energy at 298.15 K (Hartree): -399.820205
Heat capacity at 298.15 K (cal/mol K): 29.204
Atomization energy at 0 K (kcal/mol): -1467.7165681131
Atomization energy at 298.15 K (kcal/mol): -1475.984626697
Atomization enthalpy at 298.15 K (kcal/mol): -1484.282178204
Atomization free energy at 298.15 K (kcal/mol): -1367.44878753