Molecule SMILES: C1CC1(CCC#N)CO
Rotational constants A, B, C (GHz): 2.63057, 0.89538, 0.75145
Dipole moment mu (Debye): 4.9228
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1533.5244
Zero-point vibrational energy (Hartree): 0.170254
Internal energy at 0 K (Hartree): -403.149971
Internal energy at 298.15 K (Hartree): -403.140167
Enthalpy at 298.15 K (Hartree): -403.139223
Free energy at 298.15 K (Hartree): -403.185581
Heat capacity at 298.15 K (cal/mol K): 35.574
Atomization energy at 0 K (kcal/mol): -1927.1579501161
Atomization energy at 298.15 K (kcal/mol): -1938.7812993231
Atomization enthalpy at 298.15 K (kcal/mol): -1950.043203346
Atomization free energy at 298.15 K (kcal/mol): -1793.2550596241