Molecule SMILES: O=C1CC2(CC2O1)C#N
Rotational constants A, B, C (GHz): 3.82673, 1.2199, 1.05211
Dipole moment mu (Debye): 2.2925
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2942
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1086.4346
Zero-point vibrational energy (Hartree): 0.101646
Internal energy at 0 K (Hartree): -436.727284
Internal energy at 298.15 K (Hartree): -436.720065
Enthalpy at 298.15 K (Hartree): -436.719121
Free energy at 298.15 K (Hartree): -436.75924
Heat capacity at 298.15 K (cal/mol K): 27.214
Atomization energy at 0 K (kcal/mol): -1526.2700604121
Atomization energy at 298.15 K (kcal/mol): -1534.183576411
Atomization enthalpy at 298.15 K (kcal/mol): -1541.887504404
Atomization free energy at 298.15 K (kcal/mol): -1429.9311136781