Molecule SMILES: COC1C2OC(C)=NC12
Rotational constants A, B, C (GHz): 2.70044, 1.50838, 1.2762
Dipole moment mu (Debye): 0.7192
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1072.628
Zero-point vibrational energy (Hartree): 0.147125
Internal energy at 0 K (Hartree): -439.073099
Internal energy at 298.15 K (Hartree): -439.064637
Enthalpy at 298.15 K (Hartree): -439.063693
Free energy at 298.15 K (Hartree): -439.106322
Heat capacity at 298.15 K (cal/mol K): 31.177
Atomization energy at 0 K (kcal/mol): -1742.5868454191
Atomization energy at 298.15 K (kcal/mol): -1753.274578707
Atomization enthalpy at 298.15 K (kcal/mol): -1763.35049072
Atomization free energy at 298.15 K (kcal/mol): -1620.301029044