Molecule SMILES: CCOC1C(C)C1C#C
Rotational constants A, B, C (GHz): 2.07847, 1.22794, 0.98235
Dipole moment mu (Debye): 0.968
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1354.2007
Zero-point vibrational energy (Hartree): 0.179282
Internal energy at 0 K (Hartree): -387.041062
Internal energy at 298.15 K (Hartree): -387.030607
Enthalpy at 298.15 K (Hartree): -387.029663
Free energy at 298.15 K (Hartree): -387.076761
Heat capacity at 298.15 K (cal/mol K): 37.945
Atomization energy at 0 K (kcal/mol): -2007.4207437791
Atomization energy at 298.15 K (kcal/mol): -2019.52476488
Atomization enthalpy at 298.15 K (kcal/mol): -2031.379664908
Atomization free energy at 298.15 K (kcal/mol): -1867.196327621