Molecule SMILES: CC1OCC11OC1C#C
Rotational constants A, B, C (GHz): 2.81732, 1.24984, 1.07574
Dipole moment mu (Debye): 1.4946
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1169.7577
Zero-point vibrational energy (Hartree): 0.132838
Internal energy at 0 K (Hartree): -421.749102
Internal energy at 298.15 K (Hartree): -421.740203
Enthalpy at 298.15 K (Hartree): -421.739259
Free energy at 298.15 K (Hartree): -421.783005
Heat capacity at 298.15 K (cal/mol K): 32.66
Atomization energy at 0 K (kcal/mol): -1688.222603204
Atomization energy at 298.15 K (kcal/mol): -1697.7481898241
Atomization enthalpy at 298.15 K (kcal/mol): -1707.231105832
Atomization free energy at 298.15 K (kcal/mol): -1573.3570807541