Molecule SMILES: O=C(C#N)C12CC1OC2
Rotational constants A, B, C (GHz): 3.00053, 1.37893, 1.03144
Dipole moment mu (Debye): 3.2467
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0907
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1089.9247
Zero-point vibrational energy (Hartree): 0.099999
Internal energy at 0 K (Hartree): -436.655994
Internal energy at 298.15 K (Hartree): -436.64819
Enthalpy at 298.15 K (Hartree): -436.647246
Free energy at 298.15 K (Hartree): -436.688952
Heat capacity at 298.15 K (cal/mol K): 28.185
Atomization energy at 0 K (kcal/mol): -1481.5349438021
Atomization energy at 298.15 K (kcal/mol): -1489.081367036
Atomization enthalpy at 298.15 K (kcal/mol): -1496.785295029
Atomization free energy at 298.15 K (kcal/mol): -1385.824761086