Molecule SMILES: CC1(C)CC(CC#N)O1
Rotational constants A, B, C (GHz): 3.68222, 0.86708, 0.85849
Dipole moment mu (Debye): 5.4583
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1450.8223
Zero-point vibrational energy (Hartree): 0.169016
Internal energy at 0 K (Hartree): -403.163679
Internal energy at 298.15 K (Hartree): -403.154018
Enthalpy at 298.15 K (Hartree): -403.153074
Free energy at 298.15 K (Hartree): -403.198715
Heat capacity at 298.15 K (cal/mol K): 35.441
Atomization energy at 0 K (kcal/mol): -1935.7598434881
Atomization energy at 298.15 K (kcal/mol): -1947.4729264821
Atomization enthalpy at 298.15 K (kcal/mol): -1958.734830505
Atomization free energy at 298.15 K (kcal/mol): -1801.4967628301