Molecule SMILES: COC(C)C(C)C#C
Rotational constants A, B, C (GHz): 3.44854, 1.31506, 1.02148
Dipole moment mu (Debye): 1.0641
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1191.1236
Zero-point vibrational energy (Hartree): 0.173348
Internal energy at 0 K (Hartree): -348.968593
Internal energy at 298.15 K (Hartree): -348.958457
Enthalpy at 298.15 K (Hartree): -348.957513
Free energy at 298.15 K (Hartree): -349.003509
Heat capacity at 298.15 K (cal/mol K): 36.273
Atomization energy at 0 K (kcal/mol): -1865.793845006
Atomization energy at 298.15 K (kcal/mol): -1877.208861225
Atomization enthalpy at 298.15 K (kcal/mol): -1888.471392757
Atomization free energy at 298.15 K (kcal/mol): -1734.205207706