Molecule SMILES: CC1(CC(C1)(C#N)O)C
Rotational constants A, B, C (GHz): 2.97885, 1.16075, 0.97773
Dipole moment mu (Debye): 3.5637
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2884
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1270.3369
Zero-point vibrational energy (Hartree): 0.168724
Internal energy at 0 K (Hartree): -403.15999
Internal energy at 298.15 K (Hartree): -403.150346
Enthalpy at 298.15 K (Hartree): -403.149402
Free energy at 298.15 K (Hartree): -403.193882
Heat capacity at 298.15 K (cal/mol K): 36.783
Atomization energy at 0 K (kcal/mol): -1933.4449627871
Atomization energy at 298.15 K (kcal/mol): -1945.1687134341
Atomization enthalpy at 298.15 K (kcal/mol): -1956.430617457
Atomization free energy at 298.15 K (kcal/mol): -1798.464011833