Molecule SMILES: CC1C(CC#N)OC1=O
Rotational constants A, B, C (GHz): 3.23077, 1.02907, 0.8414
Dipole moment mu (Debye): 5.4278
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2873
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1321.2771
Zero-point vibrational energy (Hartree): 0.123511
Internal energy at 0 K (Hartree): -437.929397
Internal energy at 298.15 K (Hartree): -437.920617
Enthalpy at 298.15 K (Hartree): -437.919673
Free energy at 298.15 K (Hartree): -437.963745
Heat capacity at 298.15 K (cal/mol K): 30.863
Atomization energy at 0 K (kcal/mol): -1652.755167015
Atomization energy at 298.15 K (kcal/mol): -1661.466246953
Atomization enthalpy at 298.15 K (kcal/mol): -1670.356166956
Atomization free energy at 298.15 K (kcal/mol): -1544.5462600371