Molecule SMILES: CC(C#C)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.4607, 1.38365, 1.04533
Dipole moment mu (Debye): 2.5244
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1174.36
Zero-point vibrational energy (Hartree): 0.145013
Internal energy at 0 K (Hartree): -401.899953
Internal energy at 298.15 K (Hartree): -401.890488
Enthalpy at 298.15 K (Hartree): -401.889544
Free energy at 298.15 K (Hartree): -401.934117
Heat capacity at 298.15 K (cal/mol K): 34.917
Atomization energy at 0 K (kcal/mol): -1770.612024868
Atomization energy at 298.15 K (kcal/mol): -1780.6709941381
Atomization enthalpy at 298.15 K (kcal/mol): -1790.746906151
Atomization free energy at 298.15 K (kcal/mol): -1649.1727181341