Molecule SMILES: COC12CC1OC(=N)C2
Rotational constants A, B, C (GHz): 3.63555, 1.20258, 1.02093
Dipole moment mu (Debye): 2.9023
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1188.3072
Zero-point vibrational energy (Hartree): 0.147227
Internal energy at 0 K (Hartree): -439.074504
Internal energy at 298.15 K (Hartree): -439.066194
Enthalpy at 298.15 K (Hartree): -439.06525
Free energy at 298.15 K (Hartree): -439.107601
Heat capacity at 298.15 K (cal/mol K): 31.425
Atomization energy at 0 K (kcal/mol): -1743.4684955641
Atomization energy at 298.15 K (kcal/mol): -1754.2516102201
Atomization enthalpy at 298.15 K (kcal/mol): -1764.327522233
Atomization free energy at 298.15 K (kcal/mol): -1621.103613055