Molecule SMILES: O=CC1C2OC2C11CN1
Rotational constants A, B, C (GHz): 2.20221, 1.74425, 1.16415
Dipole moment mu (Debye): 1.7697
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1047.5617
Zero-point vibrational energy (Hartree): 0.123176
Internal energy at 0 K (Hartree): -437.811914
Internal energy at 298.15 K (Hartree): -437.804097
Enthalpy at 298.15 K (Hartree): -437.803153
Free energy at 298.15 K (Hartree): -437.844891
Heat capacity at 298.15 K (cal/mol K): 29.061
Atomization energy at 0 K (kcal/mol): -1579.0335271681
Atomization energy at 298.15 K (kcal/mol): -1588.3488982731
Atomization enthalpy at 298.15 K (kcal/mol): -1597.238818276
Atomization free energy at 298.15 K (kcal/mol): -1469.964305351