Molecule SMILES: CCOCC1NC1C#C
Rotational constants A, B, C (GHz): 3.86352, 0.69977, 0.62581
Dipole moment mu (Debye): 1.3107
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1814.6659
Zero-point vibrational energy (Hartree): 0.168405
Internal energy at 0 K (Hartree): -403.076234
Internal energy at 298.15 K (Hartree): -403.06604
Enthalpy at 298.15 K (Hartree): -403.065096
Free energy at 298.15 K (Hartree): -403.112556
Heat capacity at 298.15 K (cal/mol K): 36.251
Atomization energy at 0 K (kcal/mol): -1880.8873189831
Atomization energy at 298.15 K (kcal/mol): -1892.26593968
Atomization enthalpy at 298.15 K (kcal/mol): -1903.527843703
Atomization free energy at 298.15 K (kcal/mol): -1747.431214899