Molecule SMILES: CC(C#N)C1(C)CC1O
Rotational constants A, B, C (GHz): 2.07605, 1.33631, 1.15064
Dipole moment mu (Debye): 5.1654
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1208.4604
Zero-point vibrational energy (Hartree): 0.16888
Internal energy at 0 K (Hartree): -403.152582
Internal energy at 298.15 K (Hartree): -403.142517
Enthalpy at 298.15 K (Hartree): -403.141573
Free energy at 298.15 K (Hartree): -403.18729
Heat capacity at 298.15 K (cal/mol K): 37.201
Atomization energy at 0 K (kcal/mol): -1928.796376115
Atomization energy at 298.15 K (kcal/mol): -1940.2559454731
Atomization enthalpy at 298.15 K (kcal/mol): -1951.517849496
Atomization free energy at 298.15 K (kcal/mol): -1794.3274725051