Molecule SMILES: COC1C2COC12C#C
Rotational constants A, B, C (GHz): 2.38579, 1.48428, 1.14354
Dipole moment mu (Debye): 1.4053
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1121.896
Zero-point vibrational energy (Hartree): 0.133444
Internal energy at 0 K (Hartree): -421.728205
Internal energy at 298.15 K (Hartree): -421.719412
Enthalpy at 298.15 K (Hartree): -421.718468
Free energy at 298.15 K (Hartree): -421.761855
Heat capacity at 298.15 K (cal/mol K): 32.365
Atomization energy at 0 K (kcal/mol): -1675.1095476311
Atomization energy at 298.15 K (kcal/mol): -1684.701650205
Atomization enthalpy at 298.15 K (kcal/mol): -1694.184566213
Atomization free energy at 298.15 K (kcal/mol): -1560.085265404