Molecule SMILES: OCC1(CC#N)CO1
Rotational constants A, B, C (GHz): 3.41689, 1.4742, 1.20613
Dipole moment mu (Debye): 4.0261
Isotropic polarizability alpha (Bohr^3): 60.96
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 990.6013
Zero-point vibrational energy (Hartree): 0.117792
Internal energy at 0 K (Hartree): -399.785742
Internal energy at 298.15 K (Hartree): -399.777664
Enthalpy at 298.15 K (Hartree): -399.77672
Free energy at 298.15 K (Hartree): -399.818677
Heat capacity at 298.15 K (cal/mol K): 28.884
Atomization energy at 0 K (kcal/mol): -1466.4584125681
Atomization energy at 298.15 K (kcal/mol): -1474.7208235711
Atomization enthalpy at 298.15 K (kcal/mol): -1483.018375078
Atomization free energy at 298.15 K (kcal/mol): -1366.4899537781