Molecule SMILES: CC#CC1(CCC1)OC
Rotational constants A, B, C (GHz): 2.04695, 1.21335, 0.89474
Dipole moment mu (Debye): 1.4305
Isotropic polarizability alpha (Bohr^3): 87.95
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1425.694
Zero-point vibrational energy (Hartree): 0.180101
Internal energy at 0 K (Hartree): -387.04831
Internal energy at 298.15 K (Hartree): -387.03787
Enthalpy at 298.15 K (Hartree): -387.036926
Free energy at 298.15 K (Hartree): -387.085046
Heat capacity at 298.15 K (cal/mol K): 36.903
Atomization energy at 0 K (kcal/mol): -2011.9689290111
Atomization energy at 298.15 K (kcal/mol): -2024.0823627471
Atomization enthalpy at 298.15 K (kcal/mol): -2035.937262775
Atomization free energy at 298.15 K (kcal/mol): -1872.395239686