Molecule SMILES: CCCOCC#CCO
Rotational constants A, B, C (GHz): 7.0006, 0.40515, 0.39651
Dipole moment mu (Debye): 1.233
Isotropic polarizability alpha (Bohr^3): 87.13
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 2772.4333
Zero-point vibrational energy (Hartree): 0.178885
Internal energy at 0 K (Hartree): -424.177326
Internal energy at 298.15 K (Hartree): -424.165754
Enthalpy at 298.15 K (Hartree): -424.16481
Free energy at 298.15 K (Hartree): -424.216493
Heat capacity at 298.15 K (cal/mol K): 38.532
Atomization energy at 0 K (kcal/mol): -1956.2517773921
Atomization energy at 298.15 K (kcal/mol): -1967.654243431
Atomization enthalpy at 298.15 K (kcal/mol): -1979.509143459
Atomization free energy at 298.15 K (kcal/mol): -1817.947538774