Molecule SMILES: CC(CC#N)C(C)C=O
Rotational constants A, B, C (GHz): 2.34307, 1.03255, 0.76318
Dipole moment mu (Debye): 4.4174
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1483.2999
Zero-point vibrational energy (Hartree): 0.168046
Internal energy at 0 K (Hartree): -403.181981
Internal energy at 298.15 K (Hartree): -403.171422
Enthalpy at 298.15 K (Hartree): -403.170478
Free energy at 298.15 K (Hartree): -403.218854
Heat capacity at 298.15 K (cal/mol K): 36.911
Atomization energy at 0 K (kcal/mol): -1947.244513206
Atomization energy at 298.15 K (kcal/mol): -1958.3940931181
Atomization enthalpy at 298.15 K (kcal/mol): -1969.655997141
Atomization free energy at 298.15 K (kcal/mol): -1814.1341665811