Molecule SMILES: CC1C(C#N)C1(C)C=O
Rotational constants A, B, C (GHz): 2.33186, 1.22212, 1.13376
Dipole moment mu (Debye): 3.1966
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1192.0101
Zero-point vibrational energy (Hartree): 0.145093
Internal energy at 0 K (Hartree): -401.973632
Internal energy at 298.15 K (Hartree): -401.963787
Enthalpy at 298.15 K (Hartree): -401.962843
Free energy at 298.15 K (Hartree): -402.008468
Heat capacity at 298.15 K (cal/mol K): 34.688
Atomization energy at 0 K (kcal/mol): -1816.846260479
Atomization energy at 298.15 K (kcal/mol): -1826.6667763291
Atomization enthalpy at 298.15 K (kcal/mol): -1836.742688342
Atomization free energy at 298.15 K (kcal/mol): -1695.828639793