Molecule SMILES: CC1(CC#C)CC(=O)O1
Rotational constants A, B, C (GHz): 3.36306, 1.04773, 0.96185
Dipole moment mu (Debye): 4.1047
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1258.2743
Zero-point vibrational energy (Hartree): 0.133185
Internal energy at 0 K (Hartree): -421.829334
Internal energy at 298.15 K (Hartree): -421.820372
Enthalpy at 298.15 K (Hartree): -421.819428
Free energy at 298.15 K (Hartree): -421.863197
Heat capacity at 298.15 K (cal/mol K): 33.404
Atomization energy at 0 K (kcal/mol): -1738.5689052921
Atomization energy at 298.15 K (kcal/mol): -1748.0549588451
Atomization enthalpy at 298.15 K (kcal/mol): -1757.5378748531
Atomization free energy at 298.15 K (kcal/mol): -1623.6782824821