Molecule SMILES: CC#CC1COC1
Rotational constants A, B, C (GHz): 8.97605, 1.1965, 1.14127
Dipole moment mu (Debye): 1.9646
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1044.7267
Zero-point vibrational energy (Hartree): 0.124215
Internal energy at 0 K (Hartree): -308.47027
Internal energy at 298.15 K (Hartree): -308.462475
Enthalpy at 298.15 K (Hartree): -308.461531
Free energy at 298.15 K (Hartree): -308.504567
Heat capacity at 298.15 K (cal/mol K): 25.809
Atomization energy at 0 K (kcal/mol): -1457.6249683751
Atomization energy at 298.15 K (kcal/mol): -1466.065591934
Atomization enthalpy at 298.15 K (kcal/mol): -1474.36377095
Atomization free energy at 298.15 K (kcal/mol): -1361.5169449531