Molecule SMILES: CCOCCOC=N
Rotational constants A, B, C (GHz): 2.96077, 1.14986, 0.87773
Dipole moment mu (Debye): 3.8005
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1334.4182
Zero-point vibrational energy (Hartree): 0.163657
Internal energy at 0 K (Hartree): -402.188182
Internal energy at 298.15 K (Hartree): -402.178607
Enthalpy at 298.15 K (Hartree): -402.177663
Free energy at 298.15 K (Hartree): -402.223889
Heat capacity at 298.15 K (cal/mol K): 32.531
Atomization energy at 0 K (kcal/mol): -1718.3078947
Atomization energy at 298.15 K (kcal/mol): -1729.185135706
Atomization enthalpy at 298.15 K (kcal/mol): -1739.854671233
Atomization free energy at 298.15 K (kcal/mol): -1593.336967314