Molecule SMILES: C1CCC(C1)(CC#N)O
Rotational constants A, B, C (GHz): 3.4814, 1.05909, 0.99715
Dipole moment mu (Debye): 3.3542
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1265.1966
Zero-point vibrational energy (Hartree): 0.171691
Internal energy at 0 K (Hartree): -403.186355
Internal energy at 298.15 K (Hartree): -403.177371
Enthalpy at 298.15 K (Hartree): -403.176426
Free energy at 298.15 K (Hartree): -403.220549
Heat capacity at 298.15 K (cal/mol K): 33.906
Atomization energy at 0 K (kcal/mol): -1949.989237572
Atomization energy at 298.15 K (kcal/mol): -1962.127144159
Atomization enthalpy at 298.15 K (kcal/mol): -1973.388420673
Atomization free energy at 298.15 K (kcal/mol): -1815.1977943361