Molecule SMILES: CC1(OC2COC12)C#C
Rotational constants A, B, C (GHz): 3.3785, 1.33318, 1.22913
Dipole moment mu (Debye): 1.0528
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1065.3738
Zero-point vibrational energy (Hartree): 0.133818
Internal energy at 0 K (Hartree): -421.746432
Internal energy at 298.15 K (Hartree): -421.738143
Enthalpy at 298.15 K (Hartree): -421.737198
Free energy at 298.15 K (Hartree): -421.779096
Heat capacity at 298.15 K (cal/mol K): 31.642
Atomization energy at 0 K (kcal/mol): -1686.5471541741
Atomization energy at 298.15 K (kcal/mol): -1696.4555212841
Atomization enthalpy at 298.15 K (kcal/mol): -1705.937809783
Atomization free energy at 298.15 K (kcal/mol): -1570.9041480731