Molecule SMILES: COC1CCOC1C#N
Rotational constants A, B, C (GHz): 2.14439, 1.56342, 1.11423
Dipole moment mu (Debye): 4.0679
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1143.6563
Zero-point vibrational energy (Hartree): 0.147576
Internal energy at 0 K (Hartree): -439.084921
Internal energy at 298.15 K (Hartree): -439.075805
Enthalpy at 298.15 K (Hartree): -439.074861
Free energy at 298.15 K (Hartree): -439.120089
Heat capacity at 298.15 K (cal/mol K): 31.768
Atomization energy at 0 K (kcal/mol): -1750.0052568171
Atomization energy at 298.15 K (kcal/mol): -1760.282599219
Atomization enthalpy at 298.15 K (kcal/mol): -1770.358511232
Atomization free energy at 298.15 K (kcal/mol): -1628.9399454471