Molecule SMILES: CCOCCC#C
Rotational constants A, B, C (GHz): 15.2456, 0.89144, 0.86028
Dipole moment mu (Debye): 1.0575
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1319.489
Zero-point vibrational energy (Hartree): 0.145656
Internal energy at 0 K (Hartree): -309.681264
Internal energy at 298.15 K (Hartree): -309.672505
Enthalpy at 298.15 K (Hartree): -309.67156
Free energy at 298.15 K (Hartree): -309.714859
Heat capacity at 298.15 K (cal/mol K): 30.037
Atomization energy at 0 K (kcal/mol): -1589.682982407
Atomization energy at 298.15 K (kcal/mol): -1599.295792778
Atomization enthalpy at 298.15 K (kcal/mol): -1608.779336295
Atomization free energy at 298.15 K (kcal/mol): -1479.763485895