Molecule SMILES: CC1(COC1)C(=O)C#C
Rotational constants A, B, C (GHz): 2.63359, 1.25023, 1.16294
Dipole moment mu (Debye): 3.337
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0659
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1141.4128
Zero-point vibrational energy (Hartree): 0.132969
Internal energy at 0 K (Hartree): -421.779721
Internal energy at 298.15 K (Hartree): -421.770353
Enthalpy at 298.15 K (Hartree): -421.769409
Free energy at 298.15 K (Hartree): -421.81498
Heat capacity at 298.15 K (cal/mol K): 33.149
Atomization energy at 0 K (kcal/mol): -1707.4363012751
Atomization energy at 298.15 K (kcal/mol): -1716.667586174
Atomization enthalpy at 298.15 K (kcal/mol): -1726.150502182
Atomization free energy at 298.15 K (kcal/mol): -1593.421681029