Molecule SMILES: CCCC(C)(OC)C#C
Rotational constants A, B, C (GHz): 2.16415, 1.03094, 0.95343
Dipole moment mu (Debye): 0.8928
Isotropic polarizability alpha (Bohr^3): 88.21
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1458.5837
Zero-point vibrational energy (Hartree): 0.201413
Internal energy at 0 K (Hartree): -388.25406
Internal energy at 298.15 K (Hartree): -388.242602
Enthalpy at 298.15 K (Hartree): -388.241658
Free energy at 298.15 K (Hartree): -388.290454
Heat capacity at 298.15 K (cal/mol K): 41.658
Atomization energy at 0 K (kcal/mol): -2140.736285847
Atomization energy at 298.15 K (kcal/mol): -2153.988020909
Atomization enthalpy at 298.15 K (kcal/mol): -2167.028912947
Atomization free energy at 298.15 K (kcal/mol): -1987.5770266721