Molecule SMILES: C1OC1C1CCOC=N1
Rotational constants A, B, C (GHz): 3.794, 1.17406, 1.01453
Dipole moment mu (Debye): 2.4843
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1183.2168
Zero-point vibrational energy (Hartree): 0.149394
Internal energy at 0 K (Hartree): -439.071991
Internal energy at 298.15 K (Hartree): -439.064208
Enthalpy at 298.15 K (Hartree): -439.063264
Free energy at 298.15 K (Hartree): -439.104887
Heat capacity at 298.15 K (cal/mol K): 29.168
Atomization energy at 0 K (kcal/mol): -1741.8915654471
Atomization energy at 298.15 K (kcal/mol): -1753.0053773461
Atomization enthalpy at 298.15 K (kcal/mol): -1763.081289359
Atomization free energy at 298.15 K (kcal/mol): -1619.400553629