Molecule SMILES: CC#CC12OC3C1OC23
Rotational constants A, B, C (GHz): 4.24764, 1.00393, 0.89649
Dipole moment mu (Debye): 1.2422
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1305.4907
Zero-point vibrational energy (Hartree): 0.109739
Internal energy at 0 K (Hartree): -420.479321
Internal energy at 298.15 K (Hartree): -420.471307
Enthalpy at 298.15 K (Hartree): -420.470363
Free energy at 298.15 K (Hartree): -420.513998
Heat capacity at 298.15 K (cal/mol K): 29.072
Atomization energy at 0 K (kcal/mol): -1519.2752175891
Atomization energy at 298.15 K (kcal/mol): -1527.5790441861
Atomization enthalpy at 298.15 K (kcal/mol): -1535.8759681841
Atomization free energy at 298.15 K (kcal/mol): -1418.266348877