Molecule SMILES: C1CCOCOC=NC1
Rotational constants A, B, C (GHz): 2.17517, 1.813, 1.15407
Dipole moment mu (Debye): 2.3304
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1103.2538
Zero-point vibrational energy (Hartree): 0.173123
Internal energy at 0 K (Hartree): -440.278828
Internal energy at 298.15 K (Hartree): -440.270635
Enthalpy at 298.15 K (Hartree): -440.269691
Free energy at 298.15 K (Hartree): -440.311563
Heat capacity at 298.15 K (cal/mol K): 31.45
Atomization energy at 0 K (kcal/mol): -1871.341024566
Atomization energy at 298.15 K (kcal/mol): -1883.9746632631
Atomization enthalpy at 298.15 K (kcal/mol): -1895.236567286
Atomization free energy at 298.15 K (kcal/mol): -1735.378022027