Molecule SMILES: OC1CC(C#N)C1O
Rotational constants A, B, C (GHz): 2.71668, 1.94719, 1.76038
Dipole moment mu (Debye): 3.9708
Isotropic polarizability alpha (Bohr^3): 60.86
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 825.7288
Zero-point vibrational energy (Hartree): 0.118826
Internal energy at 0 K (Hartree): -399.795362
Internal energy at 298.15 K (Hartree): -399.787712
Enthalpy at 298.15 K (Hartree): -399.786768
Free energy at 298.15 K (Hartree): -399.827218
Heat capacity at 298.15 K (cal/mol K): 28.472
Atomization energy at 0 K (kcal/mol): -1472.4950491481
Atomization energy at 298.15 K (kcal/mol): -1481.0260340031
Atomization enthalpy at 298.15 K (kcal/mol): -1489.32358551
Atomization free energy at 298.15 K (kcal/mol): -1371.8495081471