Molecule SMILES: C#CCOC(=O)C1CC1
Rotational constants A, B, C (GHz): 4.3389, 0.82418, 0.79899
Dipole moment mu (Debye): 1.527
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1478.8871
Zero-point vibrational energy (Hartree): 0.133912
Internal energy at 0 K (Hartree): -421.810181
Internal energy at 298.15 K (Hartree): -421.800968
Enthalpy at 298.15 K (Hartree): -421.800024
Free energy at 298.15 K (Hartree): -421.845934
Heat capacity at 298.15 K (cal/mol K): 32.806
Atomization energy at 0 K (kcal/mol): -1726.5502254151
Atomization energy at 298.15 K (kcal/mol): -1735.878774209
Atomization enthalpy at 298.15 K (kcal/mol): -1745.361690217
Atomization free energy at 298.15 K (kcal/mol): -1612.845594615