Molecule SMILES: COCCCN=COC
Rotational constants A, B, C (GHz): 4.56439, 0.48283, 0.44268
Dipole moment mu (Debye): 2.1473
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 2466.9553
Zero-point vibrational energy (Hartree): 0.191109
Internal energy at 0 K (Hartree): -441.460839
Internal energy at 298.15 K (Hartree): -441.449335
Enthalpy at 298.15 K (Hartree): -441.448391
Free energy at 298.15 K (Hartree): -441.499406
Heat capacity at 298.15 K (cal/mol K): 38.15
Atomization energy at 0 K (kcal/mol): -1985.2119452511
Atomization energy at 298.15 K (kcal/mol): -1997.5450071371
Atomization enthalpy at 298.15 K (kcal/mol): -2009.99290317
Atomization free energy at 298.15 K (kcal/mol): -1839.5376134281