Molecule SMILES: CC1OC=NC2COC12
Rotational constants A, B, C (GHz): 2.49851, 1.9193, 1.2754
Dipole moment mu (Debye): 1.6368
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1005.5697
Zero-point vibrational energy (Hartree): 0.149384
Internal energy at 0 K (Hartree): -439.081788
Internal energy at 298.15 K (Hartree): -439.074154
Enthalpy at 298.15 K (Hartree): -439.07321
Free energy at 298.15 K (Hartree): -439.114059
Heat capacity at 298.15 K (cal/mol K): 29.065
Atomization energy at 0 K (kcal/mol): -1748.0392711201
Atomization energy at 298.15 K (kcal/mol): -1759.24658186
Atomization enthalpy at 298.15 K (kcal/mol): -1769.322493873
Atomization free energy at 298.15 K (kcal/mol): -1625.156066177