Molecule SMILES: CC1C2C3OC1C23C#C
Rotational constants A, B, C (GHz): 4.00428, 1.22188, 1.12931
Dipole moment mu (Debye): 1.3442
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1123.1674
Zero-point vibrational energy (Hartree): 0.13474
Internal energy at 0 K (Hartree): -384.592827
Internal energy at 298.15 K (Hartree): -384.584976
Enthalpy at 298.15 K (Hartree): -384.584032
Free energy at 298.15 K (Hartree): -384.624951
Heat capacity at 298.15 K (cal/mol K): 30.874
Atomization energy at 0 K (kcal/mol): -1726.834486992
Atomization energy at 298.15 K (kcal/mol): -1737.018330553
Atomization enthalpy at 298.15 K (kcal/mol): -1746.501246561
Atomization free energy at 298.15 K (kcal/mol): -1611.1086497031