Molecule SMILES: CC1CC(C#C)C1=O
Rotational constants A, B, C (GHz): 3.76032, 1.44507, 1.20355
Dipole moment mu (Debye): 2.7316
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1027.576
Zero-point vibrational energy (Hartree): 0.128125
Internal energy at 0 K (Hartree): -346.582139
Internal energy at 298.15 K (Hartree): -346.573813
Enthalpy at 298.15 K (Hartree): -346.572869
Free energy at 298.15 K (Hartree): -346.615126
Heat capacity at 298.15 K (cal/mol K): 30.303
Atomization energy at 0 K (kcal/mol): -1623.975721748
Atomization energy at 298.15 K (kcal/mol): -1632.972318281
Atomization enthalpy at 298.15 K (kcal/mol): -1641.862865793
Atomization free energy at 298.15 K (kcal/mol): -1517.918543131