Molecule SMILES: C#CC1CC2COC2C1
Rotational constants A, B, C (GHz): 2.49959, 1.58667, 1.43229
Dipole moment mu (Debye): 2.0667
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1020.1345
Zero-point vibrational energy (Hartree): 0.160411
Internal energy at 0 K (Hartree): -385.851791
Internal energy at 298.15 K (Hartree): -385.843941
Enthalpy at 298.15 K (Hartree): -385.842997
Free energy at 298.15 K (Hartree): -385.884054
Heat capacity at 298.15 K (cal/mol K): 30.931
Atomization energy at 0 K (kcal/mol): -1888.9941077541
Atomization energy at 298.15 K (kcal/mol): -1900.9556843121
Atomization enthalpy at 298.15 K (kcal/mol): -1911.62459233
Atomization free energy at 298.15 K (kcal/mol): -1759.9845324441