Molecule SMILES: C#CC1CC2OC1C=C2
Rotational constants A, B, C (GHz): 3.31144, 1.47678, 1.37412
Dipole moment mu (Debye): 1.1399
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 985.1253
Zero-point vibrational energy (Hartree): 0.137414
Internal energy at 0 K (Hartree): -384.652064
Internal energy at 298.15 K (Hartree): -384.644974
Enthalpy at 298.15 K (Hartree): -384.64403
Free energy at 298.15 K (Hartree): -384.683423
Heat capacity at 298.15 K (cal/mol K): 28.933
Atomization energy at 0 K (kcal/mol): -1764.006237625
Atomization energy at 298.15 K (kcal/mol): -1774.6676155351
Atomization enthalpy at 298.15 K (kcal/mol): -1784.150531543
Atomization free energy at 298.15 K (kcal/mol): -1647.8003559511