Molecule SMILES: CC1(CO)CC1C#N
Rotational constants A, B, C (GHz): 4.7896, 1.19958, 1.11558
Dipole moment mu (Debye): 4.6993
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1079.5771
Zero-point vibrational energy (Hartree): 0.140945
Internal energy at 0 K (Hartree): -363.864968
Internal energy at 298.15 K (Hartree): -363.85618
Enthalpy at 298.15 K (Hartree): -363.855236
Free energy at 298.15 K (Hartree): -363.898163
Heat capacity at 298.15 K (cal/mol K): 31.604
Atomization energy at 0 K (kcal/mol): -1652.506673451
Atomization energy at 298.15 K (kcal/mol): -1662.101286061
Atomization enthalpy at 298.15 K (kcal/mol): -1671.584829578
Atomization free energy at 298.15 K (kcal/mol): -1539.586428901