Molecule SMILES: CC1C2COC2C1C#C
Rotational constants A, B, C (GHz): 2.34468, 1.63618, 1.2848
Dipole moment mu (Debye): 2.1426
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1068.0265
Zero-point vibrational energy (Hartree): 0.158431
Internal energy at 0 K (Hartree): -385.819383
Internal energy at 298.15 K (Hartree): -385.810801
Enthalpy at 298.15 K (Hartree): -385.809857
Free energy at 298.15 K (Hartree): -385.853089
Heat capacity at 298.15 K (cal/mol K): 32.615
Atomization energy at 0 K (kcal/mol): -1868.6577960821
Atomization energy at 298.15 K (kcal/mol): -1880.1600360521
Atomization enthalpy at 298.15 K (kcal/mol): -1890.82894407
Atomization free energy at 298.15 K (kcal/mol): -1740.5537162591