Molecule SMILES: CC(C)(CCC#N)O
Rotational constants A, B, C (GHz): 4.24712, 0.97398, 0.95431
Dipole moment mu (Debye): 5.4386
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1286.3167
Zero-point vibrational energy (Hartree): 0.162942
Internal energy at 0 K (Hartree): -365.09112
Internal energy at 298.15 K (Hartree): -365.081461
Enthalpy at 298.15 K (Hartree): -365.080517
Free energy at 298.15 K (Hartree): -365.125473
Heat capacity at 298.15 K (cal/mol K): 35.017
Atomization energy at 0 K (kcal/mol): -1794.076468905
Atomization energy at 298.15 K (kcal/mol): -1804.901626664
Atomization enthalpy at 298.15 K (kcal/mol): -1815.571162191
Atomization free energy at 298.15 K (kcal/mol): -1668.511918005