Molecule SMILES: CC#CC1C2OC(=O)C12
Rotational constants A, B, C (GHz): 2.98449, 1.10263, 0.93625
Dipole moment mu (Debye): 3.7396
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1277.2222
Zero-point vibrational energy (Hartree): 0.110869
Internal energy at 0 K (Hartree): -420.594103
Internal energy at 298.15 K (Hartree): -420.585586
Enthalpy at 298.15 K (Hartree): -420.584642
Free energy at 298.15 K (Hartree): -420.631179
Heat capacity at 298.15 K (cal/mol K): 29.797
Atomization energy at 0 K (kcal/mol): -1591.3019556271
Atomization energy at 298.15 K (kcal/mol): -1599.290145197
Atomization enthalpy at 298.15 K (kcal/mol): -1607.587069195
Atomization free energy at 298.15 K (kcal/mol): -1491.798481006