Molecule SMILES: CCOC1CC1(O)C#N
Rotational constants A, B, C (GHz): 3.27484, 0.90588, 0.87246
Dipole moment mu (Debye): 2.9984
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1417.3461
Zero-point vibrational energy (Hartree): 0.144823
Internal energy at 0 K (Hartree): -439.067816
Internal energy at 298.15 K (Hartree): -439.057991
Enthalpy at 298.15 K (Hartree): -439.057047
Free energy at 298.15 K (Hartree): -439.103047
Heat capacity at 298.15 K (cal/mol K): 35.067
Atomization energy at 0 K (kcal/mol): -1739.2717153721
Atomization energy at 298.15 K (kcal/mol): -1749.104153893
Atomization enthalpy at 298.15 K (kcal/mol): -1759.180065906
Atomization free energy at 298.15 K (kcal/mol): -1618.245937069