Molecule SMILES: C1CC(C1)C#CCC=O
Rotational constants A, B, C (GHz): 6.55635, 0.52551, 0.51112
Dipole moment mu (Debye): 2.8863
Isotropic polarizability alpha (Bohr^3): 87.76
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 2135.6878
Zero-point vibrational energy (Hartree): 0.157604
Internal energy at 0 K (Hartree): -385.862962
Internal energy at 298.15 K (Hartree): -385.853304
Enthalpy at 298.15 K (Hartree): -385.852359
Free energy at 298.15 K (Hartree): -385.900472
Heat capacity at 298.15 K (cal/mol K): 33.495
Atomization energy at 0 K (kcal/mol): -1896.004010793
Atomization energy at 298.15 K (kcal/mol): -1906.831051079
Atomization enthalpy at 298.15 K (kcal/mol): -1917.499331588
Atomization free energy at 298.15 K (kcal/mol): -1770.286975206