Molecule SMILES: CC12OC1C(O)C2C#C
Rotational constants A, B, C (GHz): 2.17398, 1.73982, 1.17816
Dipole moment mu (Debye): 2.28
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1078.5754
Zero-point vibrational energy (Hartree): 0.133167
Internal energy at 0 K (Hartree): -421.75648
Internal energy at 298.15 K (Hartree): -421.747641
Enthalpy at 298.15 K (Hartree): -421.746697
Free energy at 298.15 K (Hartree): -421.789779
Heat capacity at 298.15 K (cal/mol K): 33.444
Atomization energy at 0 K (kcal/mol): -1692.8523646061
Atomization energy at 298.15 K (kcal/mol): -1702.4156017661
Atomization enthalpy at 298.15 K (kcal/mol): -1711.898517774
Atomization free energy at 298.15 K (kcal/mol): -1577.60782672