Molecule SMILES: C1CC1(C(=O)CC#N)O
Rotational constants A, B, C (GHz): 3.87867, 0.9727, 0.83586
Dipole moment mu (Debye): 5.958
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1334.804
Zero-point vibrational energy (Hartree): 0.121704
Internal energy at 0 K (Hartree): -437.898142
Internal energy at 298.15 K (Hartree): -437.889006
Enthalpy at 298.15 K (Hartree): -437.888061
Free energy at 298.15 K (Hartree): -437.932846
Heat capacity at 298.15 K (cal/mol K): 32.927
Atomization energy at 0 K (kcal/mol): -1633.1423732201
Atomization energy at 298.15 K (kcal/mol): -1641.630059954
Atomization enthalpy at 298.15 K (kcal/mol): -1650.519352448
Atomization free energy at 298.15 K (kcal/mol): -1525.156859446