Molecule SMILES: COC1(CO)CC1C#N
Rotational constants A, B, C (GHz): 2.28898, 1.31674, 1.0085
Dipole moment mu (Debye): 4.5417
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1217.3111
Zero-point vibrational energy (Hartree): 0.145686
Internal energy at 0 K (Hartree): -439.065971
Internal energy at 298.15 K (Hartree): -439.056234
Enthalpy at 298.15 K (Hartree): -439.055289
Free energy at 298.15 K (Hartree): -439.100632
Heat capacity at 298.15 K (cal/mol K): 34.879
Atomization energy at 0 K (kcal/mol): -1738.1139612671
Atomization energy at 298.15 K (kcal/mol): -1748.0016205801
Atomization enthalpy at 298.15 K (kcal/mol): -1758.076905084
Atomization free energy at 298.15 K (kcal/mol): -1616.7305028341