Molecule SMILES: CC1C(OC=O)C1C#N
Rotational constants A, B, C (GHz): 2.20794, 1.31622, 1.0331
Dipole moment mu (Debye): 5.9581
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2901
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1192.532
Zero-point vibrational energy (Hartree): 0.122354
Internal energy at 0 K (Hartree): -437.903886
Internal energy at 298.15 K (Hartree): -437.894703
Enthalpy at 298.15 K (Hartree): -437.893758
Free energy at 298.15 K (Hartree): -437.938642
Heat capacity at 298.15 K (cal/mol K): 31.749
Atomization energy at 0 K (kcal/mol): -1636.7467849161
Atomization energy at 298.15 K (kcal/mol): -1645.204978727
Atomization enthalpy at 298.15 K (kcal/mol): -1654.094271221
Atomization free energy at 298.15 K (kcal/mol): -1528.79390161