Molecule SMILES: CC1OCC1C(O)C#N
Rotational constants A, B, C (GHz): 2.71192, 1.2191, 0.90967
Dipole moment mu (Debye): 2.9046
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1260.2855
Zero-point vibrational energy (Hartree): 0.146261
Internal energy at 0 K (Hartree): -439.070902
Internal energy at 298.15 K (Hartree): -439.061448
Enthalpy at 298.15 K (Hartree): -439.060503
Free energy at 298.15 K (Hartree): -439.105877
Heat capacity at 298.15 K (cal/mol K): 33.581
Atomization energy at 0 K (kcal/mol): -1741.2082081461
Atomization energy at 298.15 K (kcal/mol): -1751.2734525061
Atomization enthalpy at 298.15 K (kcal/mol): -1761.34873701
Atomization free energy at 298.15 K (kcal/mol): -1620.0217875391