Molecule SMILES: CC1C2C3OC2(C#C)C13
Rotational constants A, B, C (GHz): 3.32923, 1.36668, 1.10543
Dipole moment mu (Debye): 2.1611
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1116.1638
Zero-point vibrational energy (Hartree): 0.133955
Internal energy at 0 K (Hartree): -384.561883
Internal energy at 298.15 K (Hartree): -384.554031
Enthalpy at 298.15 K (Hartree): -384.553087
Free energy at 298.15 K (Hartree): -384.594016
Heat capacity at 298.15 K (cal/mol K): 30.942
Atomization energy at 0 K (kcal/mol): -1707.4168484961
Atomization energy at 298.15 K (kcal/mol): -1717.6000645481
Atomization enthalpy at 298.15 K (kcal/mol): -1727.082980556
Atomization free energy at 298.15 K (kcal/mol): -1591.6966587881