Molecule SMILES: COC1C2OC(=N)C12C
Rotational constants A, B, C (GHz): 2.1669, 1.47775, 1.35193
Dipole moment mu (Debye): 2.7055
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1094.9037
Zero-point vibrational energy (Hartree): 0.145721
Internal energy at 0 K (Hartree): -439.04258
Internal energy at 298.15 K (Hartree): -439.033521
Enthalpy at 298.15 K (Hartree): -439.032577
Free energy at 298.15 K (Hartree): -439.076591
Heat capacity at 298.15 K (cal/mol K): 32.798
Atomization energy at 0 K (kcal/mol): -1723.4358982481
Atomization energy at 298.15 K (kcal/mol): -1733.749008663
Atomization enthalpy at 298.15 K (kcal/mol): -1743.824920676
Atomization free energy at 298.15 K (kcal/mol): -1601.6445589651