Molecule SMILES: CC1OCC2OC12C#C
Rotational constants A, B, C (GHz): 2.61458, 1.57255, 1.18466
Dipole moment mu (Debye): 1.9977
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1069.4732
Zero-point vibrational energy (Hartree): 0.13428
Internal energy at 0 K (Hartree): -421.778454
Internal energy at 298.15 K (Hartree): -421.770144
Enthalpy at 298.15 K (Hartree): -421.7692
Free energy at 298.15 K (Hartree): -421.811133
Heat capacity at 298.15 K (cal/mol K): 31.681
Atomization energy at 0 K (kcal/mol): -1706.6412473721
Atomization energy at 298.15 K (kcal/mol): -1716.5364367931
Atomization enthalpy at 298.15 K (kcal/mol): -1726.019352801
Atomization free energy at 298.15 K (kcal/mol): -1591.007653906