Molecule SMILES: CC(C)(C#N)O
Rotational constants A, B, C (GHz): 4.7465, 2.83377, 2.77452
Dipole moment mu (Debye): 4.8465
Isotropic polarizability alpha (Bohr^3): 49.98
HOMO energy (Hartree): -0.2931
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 564.648
Zero-point vibrational energy (Hartree): 0.105718
Internal energy at 0 K (Hartree): -286.506282
Internal energy at 298.15 K (Hartree): -286.499096
Enthalpy at 298.15 K (Hartree): -286.498152
Free energy at 298.15 K (Hartree): -286.5365
Heat capacity at 298.15 K (cal/mol K): 25.46
Atomization energy at 0 K (kcal/mol): -1235.466702087
Atomization energy at 298.15 K (kcal/mol): -1242.511118121
Atomization enthalpy at 298.15 K (kcal/mol): -1249.623932636
Atomization free energy at 298.15 K (kcal/mol): -1152.303561826