Molecule SMILES: C#CC1C2CC1OCC2
Rotational constants A, B, C (GHz): 3.72083, 1.24905, 1.15274
Dipole moment mu (Debye): 1.5077
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1121.5405
Zero-point vibrational energy (Hartree): 0.160832
Internal energy at 0 K (Hartree): -385.842177
Internal energy at 298.15 K (Hartree): -385.834531
Enthalpy at 298.15 K (Hartree): -385.833587
Free energy at 298.15 K (Hartree): -385.873987
Heat capacity at 298.15 K (cal/mol K): 30.931
Atomization energy at 0 K (kcal/mol): -1882.9612362281
Atomization energy at 298.15 K (kcal/mol): -1895.0508246221
Atomization enthalpy at 298.15 K (kcal/mol): -1905.71973264
Atomization free energy at 298.15 K (kcal/mol): -1753.6673993411