Molecule SMILES: CCC1(C)OCC1C#C
Rotational constants A, B, C (GHz): 2.22797, 1.2875, 1.09538
Dipole moment mu (Debye): 1.0917
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1255.4486
Zero-point vibrational energy (Hartree): 0.179696
Internal energy at 0 K (Hartree): -387.050133
Internal energy at 298.15 K (Hartree): -387.04007
Enthalpy at 298.15 K (Hartree): -387.039125
Free energy at 298.15 K (Hartree): -387.084976
Heat capacity at 298.15 K (cal/mol K): 37.457
Atomization energy at 0 K (kcal/mol): -2013.1128779181
Atomization energy at 298.15 K (kcal/mol): -2025.4628825471
Atomization enthalpy at 298.15 K (kcal/mol): -2037.317155066
Atomization free energy at 298.15 K (kcal/mol): -1872.351314056