Molecule SMILES: C#CC12COC1CC=C2
Rotational constants A, B, C (GHz): 2.6579, 1.6023, 1.2903
Dipole moment mu (Debye): 1.2044
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1026.3567
Zero-point vibrational energy (Hartree): 0.136081
Internal energy at 0 K (Hartree): -384.646851
Internal energy at 298.15 K (Hartree): -384.639194
Enthalpy at 298.15 K (Hartree): -384.63825
Free energy at 298.15 K (Hartree): -384.678868
Heat capacity at 298.15 K (cal/mol K): 30.025
Atomization energy at 0 K (kcal/mol): -1760.7350332081
Atomization energy at 298.15 K (kcal/mol): -1771.040613515
Atomization enthalpy at 298.15 K (kcal/mol): -1780.523529523
Atomization free energy at 298.15 K (kcal/mol): -1644.9420524561