Molecule SMILES: CC1(O)C2COC12C#C
Rotational constants A, B, C (GHz): 2.25023, 1.71227, 1.22475
Dipole moment mu (Debye): 0.5606
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1060.1447
Zero-point vibrational energy (Hartree): 0.132662
Internal energy at 0 K (Hartree): -421.74314
Internal energy at 298.15 K (Hartree): -421.734175
Enthalpy at 298.15 K (Hartree): -421.733231
Free energy at 298.15 K (Hartree): -421.776239
Heat capacity at 298.15 K (cal/mol K): 34.105
Atomization energy at 0 K (kcal/mol): -1684.481394546
Atomization energy at 298.15 K (kcal/mol): -1693.9655655721
Atomization enthalpy at 298.15 K (kcal/mol): -1703.44848158
Atomization free energy at 298.15 K (kcal/mol): -1569.11135486