Molecule SMILES: COC1(C)C(C)C1C#C
Rotational constants A, B, C (GHz): 1.91875, 1.50236, 1.1911
Dipole moment mu (Debye): 1.1481
Isotropic polarizability alpha (Bohr^3): 86.23
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1207.3123
Zero-point vibrational energy (Hartree): 0.178558
Internal energy at 0 K (Hartree): -387.040835
Internal energy at 298.15 K (Hartree): -387.030204
Enthalpy at 298.15 K (Hartree): -387.02926
Free energy at 298.15 K (Hartree): -387.075775
Heat capacity at 298.15 K (cal/mol K): 39.128
Atomization energy at 0 K (kcal/mol): -2007.2782992361
Atomization energy at 298.15 K (kcal/mol): -2019.2718787531
Atomization enthalpy at 298.15 K (kcal/mol): -2031.126778781
Atomization free energy at 298.15 K (kcal/mol): -1866.5776037471