Molecule SMILES: OC1C2OC3C2C13C#C
Rotational constants A, B, C (GHz): 2.99241, 1.57372, 1.24746
Dipole moment mu (Debye): 1.9599
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 991.3566
Zero-point vibrational energy (Hartree): 0.111665
Internal energy at 0 K (Hartree): -420.522274
Internal energy at 298.15 K (Hartree): -420.514967
Enthalpy at 298.15 K (Hartree): -420.514023
Free energy at 298.15 K (Hartree): -420.553837
Heat capacity at 298.15 K (cal/mol K): 29.158
Atomization energy at 0 K (kcal/mol): -1546.228611666
Atomization energy at 298.15 K (kcal/mol): -1554.976087126
Atomization enthalpy at 298.15 K (kcal/mol): -1563.273011124
Atomization free energy at 298.15 K (kcal/mol): -1443.265679928