Molecule SMILES: CC#CC12CC1OCC2
Rotational constants A, B, C (GHz): 4.22397, 0.88246, 0.82516
Dipole moment mu (Debye): 1.3056
Isotropic polarizability alpha (Bohr^3): 85.85
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1470.006
Zero-point vibrational energy (Hartree): 0.159123
Internal energy at 0 K (Hartree): -385.857863
Internal energy at 298.15 K (Hartree): -385.848901
Enthalpy at 298.15 K (Hartree): -385.847957
Free energy at 298.15 K (Hartree): -385.893272
Heat capacity at 298.15 K (cal/mol K): 32.743
Atomization energy at 0 K (kcal/mol): -1892.8043424021
Atomization energy at 298.15 K (kcal/mol): -1904.0681289521
Atomization enthalpy at 298.15 K (kcal/mol): -1914.73703697
Atomization free energy at 298.15 K (kcal/mol): -1765.7689104061