Molecule SMILES: CC#CC1C(O)CC1=O
Rotational constants A, B, C (GHz): 2.6239, 1.04727, 0.83003
Dipole moment mu (Debye): 3.1415
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1417.6742
Zero-point vibrational energy (Hartree): 0.132592
Internal energy at 0 K (Hartree): -421.801895
Internal energy at 298.15 K (Hartree): -421.792048
Enthalpy at 298.15 K (Hartree): -421.791104
Free energy at 298.15 K (Hartree): -421.838781
Heat capacity at 298.15 K (cal/mol K): 34.138
Atomization energy at 0 K (kcal/mol): -1721.3506858411
Atomization energy at 298.15 K (kcal/mol): -1730.2813939291
Atomization enthalpy at 298.15 K (kcal/mol): -1739.7643099371
Atomization free energy at 298.15 K (kcal/mol): -1608.357022738