Molecule SMILES: CC1(C#C)C2OC(=O)C12
Rotational constants A, B, C (GHz): 4.0095, 1.13626, 1.0843
Dipole moment mu (Debye): 3.7273
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1121.4055
Zero-point vibrational energy (Hartree): 0.110188
Internal energy at 0 K (Hartree): -420.587254
Internal energy at 298.15 K (Hartree): -420.579065
Enthalpy at 298.15 K (Hartree): -420.578121
Free energy at 298.15 K (Hartree): -420.61986
Heat capacity at 298.15 K (cal/mol K): 30.873
Atomization energy at 0 K (kcal/mol): -1587.004146486
Atomization energy at 298.15 K (kcal/mol): -1595.1981590081
Atomization enthalpy at 298.15 K (kcal/mol): -1603.4950830061
Atomization free energy at 298.15 K (kcal/mol): -1484.6957066351