Molecule SMILES: CC(C)C(CO)CC#C
Rotational constants A, B, C (GHz): 1.57157, 1.25529, 0.85636
Dipole moment mu (Debye): 1.9332
Isotropic polarizability alpha (Bohr^3): 87.59
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1489.3814
Zero-point vibrational energy (Hartree): 0.202435
Internal energy at 0 K (Hartree): -388.258668
Internal energy at 298.15 K (Hartree): -388.247331
Enthalpy at 298.15 K (Hartree): -388.246386
Free energy at 298.15 K (Hartree): -388.295175
Heat capacity at 298.15 K (cal/mol K): 41.441
Atomization energy at 0 K (kcal/mol): -2143.6278473191
Atomization energy at 298.15 K (kcal/mol): -2156.95551097
Atomization enthalpy at 298.15 K (kcal/mol): -2169.995775499
Atomization free energy at 298.15 K (kcal/mol): -1990.539496661