Molecule SMILES: C1OC2CC1OC=NC2
Rotational constants A, B, C (GHz): 2.38636, 2.08297, 1.52867
Dipole moment mu (Debye): 2.439
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 921.2334
Zero-point vibrational energy (Hartree): 0.150907
Internal energy at 0 K (Hartree): -439.096221
Internal energy at 298.15 K (Hartree): -439.089128
Enthalpy at 298.15 K (Hartree): -439.088184
Free energy at 298.15 K (Hartree): -439.128067
Heat capacity at 298.15 K (cal/mol K): 27.675
Atomization energy at 0 K (kcal/mol): -1757.0961085171
Atomization energy at 298.15 K (kcal/mol): -1768.642901626
Atomization enthalpy at 298.15 K (kcal/mol): -1778.718813639
Atomization free energy at 298.15 K (kcal/mol): -1633.9462122491