Molecule SMILES: CCOC1COC(=N)C1
Rotational constants A, B, C (GHz): 3.49289, 0.90112, 0.85538
Dipole moment mu (Debye): 3.9835
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1459.8389
Zero-point vibrational energy (Hartree): 0.170795
Internal energy at 0 K (Hartree): -440.302649
Internal energy at 298.15 K (Hartree): -440.293491
Enthalpy at 298.15 K (Hartree): -440.292547
Free energy at 298.15 K (Hartree): -440.337592
Heat capacity at 298.15 K (cal/mol K): 33.288
Atomization energy at 0 K (kcal/mol): -1886.288916455
Atomization energy at 298.15 K (kcal/mol): -1898.317008967
Atomization enthalpy at 298.15 K (kcal/mol): -1909.57891299
Atomization free energy at 298.15 K (kcal/mol): -1751.711453788