Molecule SMILES: CC1OCC(CC#C)=C1
Rotational constants A, B, C (GHz): 4.62376, 0.8631, 0.7878
Dipole moment mu (Debye): 1.5399
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1480.7639
Zero-point vibrational energy (Hartree): 0.157352
Internal energy at 0 K (Hartree): -385.864661
Internal energy at 298.15 K (Hartree): -385.855303
Enthalpy at 298.15 K (Hartree): -385.854359
Free energy at 298.15 K (Hartree): -385.89956
Heat capacity at 298.15 K (cal/mol K): 34.215
Atomization energy at 0 K (kcal/mol): -1897.0701485841
Atomization energy at 298.15 K (kcal/mol): -1908.08544157
Atomization enthalpy at 298.15 K (kcal/mol): -1918.754349588
Atomization free energy at 298.15 K (kcal/mol): -1769.714686998