Molecule SMILES: CC12OC(C=C1)C2C#C
Rotational constants A, B, C (GHz): 2.59208, 1.61246, 1.35896
Dipole moment mu (Debye): 1.2914
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1013.584
Zero-point vibrational energy (Hartree): 0.13416
Internal energy at 0 K (Hartree): -384.611442
Internal energy at 298.15 K (Hartree): -384.603461
Enthalpy at 298.15 K (Hartree): -384.602517
Free energy at 298.15 K (Hartree): -384.643533
Heat capacity at 298.15 K (cal/mol K): 31.693
Atomization energy at 0 K (kcal/mol): -1738.5155670271
Atomization energy at 298.15 K (kcal/mol): -1748.617834418
Atomization enthalpy at 298.15 K (kcal/mol): -1758.100750426
Atomization free energy at 298.15 K (kcal/mol): -1622.769021941