Molecule SMILES: COC1(C)C(O)C1C#N
Rotational constants A, B, C (GHz): 2.20284, 1.31282, 1.26728
Dipole moment mu (Debye): 5.1473
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1143.2361
Zero-point vibrational energy (Hartree): 0.144825
Internal energy at 0 K (Hartree): -439.068851
Internal energy at 298.15 K (Hartree): -439.058963
Enthalpy at 298.15 K (Hartree): -439.058019
Free energy at 298.15 K (Hartree): -439.103396
Heat capacity at 298.15 K (cal/mol K): 35.573
Atomization energy at 0 K (kcal/mol): -1739.9211871871
Atomization energy at 298.15 K (kcal/mol): -1749.714092641
Atomization enthalpy at 298.15 K (kcal/mol): -1759.790004654
Atomization free energy at 298.15 K (kcal/mol): -1618.46493771