Molecule SMILES: OCC1(C#C)C2CC1O2
Rotational constants A, B, C (GHz): 2.44635, 1.63966, 1.147
Dipole moment mu (Debye): 1.1281
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1072.3824
Zero-point vibrational energy (Hartree): 0.134138
Internal energy at 0 K (Hartree): -421.703284
Internal energy at 298.15 K (Hartree): -421.694988
Enthalpy at 298.15 K (Hartree): -421.694044
Free energy at 298.15 K (Hartree): -421.736076
Heat capacity at 298.15 K (cal/mol K): 32.084
Atomization energy at 0 K (kcal/mol): -1659.4713958421
Atomization energy at 298.15 K (kcal/mol): -1669.3753703891
Atomization enthalpy at 298.15 K (kcal/mol): -1678.858286397
Atomization free energy at 298.15 K (kcal/mol): -1543.9087108931