Molecule SMILES: CC1OC2COC12C#C
Rotational constants A, B, C (GHz): 2.37088, 1.60165, 1.30152
Dipole moment mu (Debye): 1.0294
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1047.9203
Zero-point vibrational energy (Hartree): 0.133862
Internal energy at 0 K (Hartree): -421.750118
Internal energy at 298.15 K (Hartree): -421.741761
Enthalpy at 298.15 K (Hartree): -421.740817
Free energy at 298.15 K (Hartree): -421.782949
Heat capacity at 298.15 K (cal/mol K): 31.671
Atomization energy at 0 K (kcal/mol): -1688.860152348
Atomization energy at 298.15 K (kcal/mol): -1698.725848846
Atomization enthalpy at 298.15 K (kcal/mol): -1708.208764854
Atomization free energy at 298.15 K (kcal/mol): -1573.32194025