Molecule SMILES: CC#CC(C)(O)C1CC1
Rotational constants A, B, C (GHz): 2.62754, 0.9771, 0.84916
Dipole moment mu (Debye): 1.8406
Isotropic polarizability alpha (Bohr^3): 87.77
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1497.4991
Zero-point vibrational energy (Hartree): 0.179192
Internal energy at 0 K (Hartree): -387.055338
Internal energy at 298.15 K (Hartree): -387.044483
Enthalpy at 298.15 K (Hartree): -387.043538
Free energy at 298.15 K (Hartree): -387.092577
Heat capacity at 298.15 K (cal/mol K): 39.017
Atomization energy at 0 K (kcal/mol): -2016.3790622631
Atomization energy at 298.15 K (kcal/mol): -2028.2320797641
Atomization enthalpy at 298.15 K (kcal/mol): -2040.086352283
Atomization free energy at 298.15 K (kcal/mol): -1877.1210099651