Molecule SMILES: CC(C)(CC#N)CO
Rotational constants A, B, C (GHz): 4.27185, 1.14145, 1.1337
Dipole moment mu (Debye): 4.8653
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1122.5153
Zero-point vibrational energy (Hartree): 0.16317
Internal energy at 0 K (Hartree): -365.083186
Internal energy at 298.15 K (Hartree): -365.073499
Enthalpy at 298.15 K (Hartree): -365.072555
Free energy at 298.15 K (Hartree): -365.117166
Heat capacity at 298.15 K (cal/mol K): 34.891
Atomization energy at 0 K (kcal/mol): -1789.0978124991
Atomization energy at 298.15 K (kcal/mol): -1799.9054000061
Atomization enthalpy at 298.15 K (kcal/mol): -1810.574935533
Atomization free energy at 298.15 K (kcal/mol): -1663.299200742