Molecule SMILES: CCC(C)OCCC#C
Rotational constants A, B, C (GHz): 3.2669, 0.66193, 0.57855
Dipole moment mu (Debye): 1.0766
Isotropic polarizability alpha (Bohr^3): 89.4
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1972.526
Zero-point vibrational energy (Hartree): 0.201984
Internal energy at 0 K (Hartree): -388.261839
Internal energy at 298.15 K (Hartree): -388.250422
Enthalpy at 298.15 K (Hartree): -388.249478
Free energy at 298.15 K (Hartree): -388.299553
Heat capacity at 298.15 K (cal/mol K): 40.553
Atomization energy at 0 K (kcal/mol): -2145.6176783581
Atomization energy at 298.15 K (kcal/mol): -2158.8951412891
Atomization enthalpy at 298.15 K (kcal/mol): -2171.936033327
Atomization free energy at 298.15 K (kcal/mol): -1993.286731063