Molecule SMILES: O=C1OCC11CC1C#N
Rotational constants A, B, C (GHz): 2.812, 1.37911, 1.10557
Dipole moment mu (Debye): 6.5289
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2904
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1073.7206
Zero-point vibrational energy (Hartree): 0.101091
Internal energy at 0 K (Hartree): -436.702874
Internal energy at 298.15 K (Hartree): -436.695164
Enthalpy at 298.15 K (Hartree): -436.694219
Free energy at 298.15 K (Hartree): -436.73561
Heat capacity at 298.15 K (cal/mol K): 27.831
Atomization energy at 0 K (kcal/mol): -1510.9525657221
Atomization energy at 298.15 K (kcal/mol): -1518.557974802
Atomization enthalpy at 298.15 K (kcal/mol): -1526.261275286
Atomization free energy at 298.15 K (kcal/mol): -1415.103076008