Molecule SMILES: C1CC(C1)C#CC=O
Rotational constants A, B, C (GHz): 7.35031, 0.7946, 0.75941
Dipole moment mu (Debye): 4.0298
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1465.7659
Zero-point vibrational energy (Hartree): 0.12976
Internal energy at 0 K (Hartree): -346.573231
Internal energy at 298.15 K (Hartree): -346.564952
Enthalpy at 298.15 K (Hartree): -346.564007
Free energy at 298.15 K (Hartree): -346.608273
Heat capacity at 298.15 K (cal/mol K): 28.32
Atomization energy at 0 K (kcal/mol): -1618.3858715761
Atomization energy at 298.15 K (kcal/mol): -1627.4119610321
Atomization enthalpy at 298.15 K (kcal/mol): -1636.301881035
Atomization free energy at 298.15 K (kcal/mol): -1513.618223954