Molecule SMILES: C1OC1C1COC=NC1
Rotational constants A, B, C (GHz): 4.01726, 1.05157, 0.88307
Dipole moment mu (Debye): 2.905
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1281.0112
Zero-point vibrational energy (Hartree): 0.149235
Internal energy at 0 K (Hartree): -439.069057
Internal energy at 298.15 K (Hartree): -439.061112
Enthalpy at 298.15 K (Hartree): -439.060168
Free energy at 298.15 K (Hartree): -439.102237
Heat capacity at 298.15 K (cal/mol K): 29.365
Atomization energy at 0 K (kcal/mol): -1740.0504540411
Atomization energy at 298.15 K (kcal/mol): -1751.0626094821
Atomization enthalpy at 298.15 K (kcal/mol): -1761.138521495
Atomization free energy at 298.15 K (kcal/mol): -1617.737654779