Molecule SMILES: COC(C#C)C(C)(C)C
Rotational constants A, B, C (GHz): 1.95152, 1.40555, 1.01998
Dipole moment mu (Debye): 0.8655
Isotropic polarizability alpha (Bohr^3): 87.99
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1321.3716
Zero-point vibrational energy (Hartree): 0.200874
Internal energy at 0 K (Hartree): -388.255794
Internal energy at 298.15 K (Hartree): -388.244365
Enthalpy at 298.15 K (Hartree): -388.243421
Free energy at 298.15 K (Hartree): -388.29161
Heat capacity at 298.15 K (cal/mol K): 42.154
Atomization energy at 0 K (kcal/mol): -2141.824386453
Atomization energy at 298.15 K (kcal/mol): -2155.0943192761
Atomization enthalpy at 298.15 K (kcal/mol): -2168.135211314
Atomization free energy at 298.15 K (kcal/mol): -1988.3024270761