Molecule SMILES: CC1C2OC1(C=C2)C#C
Rotational constants A, B, C (GHz): 2.58456, 1.74357, 1.27033
Dipole moment mu (Debye): 1.8611
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1019.6475
Zero-point vibrational energy (Hartree): 0.134377
Internal energy at 0 K (Hartree): -384.607336
Internal energy at 298.15 K (Hartree): -384.599446
Enthalpy at 298.15 K (Hartree): -384.598502
Free energy at 298.15 K (Hartree): -384.639267
Heat capacity at 298.15 K (cal/mol K): 31.575
Atomization energy at 0 K (kcal/mol): -1735.939015073
Atomization energy at 298.15 K (kcal/mol): -1746.098385783
Atomization enthalpy at 298.15 K (kcal/mol): -1755.581301791
Atomization free energy at 298.15 K (kcal/mol): -1620.092068547