Molecule SMILES: OC1CC2OC12C#N
Rotational constants A, B, C (GHz): 3.54316, 1.81411, 1.47952
Dipole moment mu (Debye): 4.1974
Isotropic polarizability alpha (Bohr^3): 59.62
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 839.2614
Zero-point vibrational energy (Hartree): 0.09516
Internal energy at 0 K (Hartree): -398.564045
Internal energy at 298.15 K (Hartree): -398.557165
Enthalpy at 298.15 K (Hartree): -398.55622
Free energy at 298.15 K (Hartree): -398.595191
Heat capacity at 298.15 K (cal/mol K): 25.588
Atomization energy at 0 K (kcal/mol): -1327.6841697091
Atomization energy at 298.15 K (kcal/mol): -1334.9212310061
Atomization enthalpy at 298.15 K (kcal/mol): -1342.032162994
Atomization free energy at 298.15 K (kcal/mol): -1239.9640590901