Molecule SMILES: CC12CC3C1OC23C#C
Rotational constants A, B, C (GHz): 2.54042, 1.56881, 1.45392
Dipole moment mu (Debye): 1.9925
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1006.6415
Zero-point vibrational energy (Hartree): 0.133812
Internal energy at 0 K (Hartree): -384.568975
Internal energy at 298.15 K (Hartree): -384.561026
Enthalpy at 298.15 K (Hartree): -384.560082
Free energy at 298.15 K (Hartree): -384.601083
Heat capacity at 298.15 K (cal/mol K): 31.331
Atomization energy at 0 K (kcal/mol): -1711.8671423241
Atomization energy at 298.15 K (kcal/mol): -1721.9894900031
Atomization enthalpy at 298.15 K (kcal/mol): -1731.472406011
Atomization free energy at 298.15 K (kcal/mol): -1596.1312648911