Molecule SMILES: CC1(CC(O)C#N)CC1
Rotational constants A, B, C (GHz): 3.26355, 0.88599, 0.86927
Dipole moment mu (Debye): 3.6555
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1432.6924
Zero-point vibrational energy (Hartree): 0.169253
Internal energy at 0 K (Hartree): -403.147333
Internal energy at 298.15 K (Hartree): -403.137407
Enthalpy at 298.15 K (Hartree): -403.136463
Free energy at 298.15 K (Hartree): -403.182619
Heat capacity at 298.15 K (cal/mol K): 36.465
Atomization energy at 0 K (kcal/mol): -1925.5025813741
Atomization energy at 298.15 K (kcal/mol): -1937.049374483
Atomization enthalpy at 298.15 K (kcal/mol): -1948.311278506
Atomization free energy at 298.15 K (kcal/mol): -1791.396377966