Molecule SMILES: C1CC(C1)(CC#N)CO
Rotational constants A, B, C (GHz): 2.61449, 1.2302, 1.04389
Dipole moment mu (Debye): 4.1905
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1225.259
Zero-point vibrational energy (Hartree): 0.170861
Internal energy at 0 K (Hartree): -403.151891
Internal energy at 298.15 K (Hartree): -403.142635
Enthalpy at 298.15 K (Hartree): -403.141691
Free energy at 298.15 K (Hartree): -403.186091
Heat capacity at 298.15 K (cal/mol K): 34.561
Atomization energy at 0 K (kcal/mol): -1928.362767396
Atomization energy at 298.15 K (kcal/mol): -1940.3299915351
Atomization enthalpy at 298.15 K (kcal/mol): -1951.591895558
Atomization free energy at 298.15 K (kcal/mol): -1793.575089214