Molecule SMILES: CC#CCC1CC2OC12
Rotational constants A, B, C (GHz): 5.08312, 0.72903, 0.68819
Dipole moment mu (Debye): 1.887
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1669.1365
Zero-point vibrational energy (Hartree): 0.157595
Internal energy at 0 K (Hartree): -385.827423
Internal energy at 298.15 K (Hartree): -385.818041
Enthalpy at 298.15 K (Hartree): -385.817097
Free energy at 298.15 K (Hartree): -385.865317
Heat capacity at 298.15 K (cal/mol K): 33.184
Atomization energy at 0 K (kcal/mol): -1873.7029684421
Atomization energy at 298.15 K (kcal/mol): -1884.7032012121
Atomization enthalpy at 298.15 K (kcal/mol): -1895.37210923
Atomization free energy at 298.15 K (kcal/mol): -1748.2268963111