Molecule SMILES: CC1(O)CC2OC12C#C
Rotational constants A, B, C (GHz): 2.32135, 1.61362, 1.28917
Dipole moment mu (Debye): 1.063
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1048.4486
Zero-point vibrational energy (Hartree): 0.132439
Internal energy at 0 K (Hartree): -421.755023
Internal energy at 298.15 K (Hartree): -421.746154
Enthalpy at 298.15 K (Hartree): -421.74521
Free energy at 298.15 K (Hartree): -421.788004
Heat capacity at 298.15 K (cal/mol K): 34.159
Atomization energy at 0 K (kcal/mol): -1691.9380839931
Atomization energy at 298.15 K (kcal/mol): -1701.4824958831
Atomization enthalpy at 298.15 K (kcal/mol): -1710.965411891
Atomization free energy at 298.15 K (kcal/mol): -1576.4939982451