Molecule SMILES: COC1OC=NC1(C)C
Rotational constants A, B, C (GHz): 2.43483, 1.47922, 1.18322
Dipole moment mu (Debye): 2.0785
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1150.3886
Zero-point vibrational energy (Hartree): 0.169689
Internal energy at 0 K (Hartree): -440.304933
Internal energy at 298.15 K (Hartree): -440.295526
Enthalpy at 298.15 K (Hartree): -440.294582
Free energy at 298.15 K (Hartree): -440.338986
Heat capacity at 298.15 K (cal/mol K): 34.743
Atomization energy at 0 K (kcal/mol): -1887.7221470111
Atomization energy at 298.15 K (kcal/mol): -1899.593989782
Atomization enthalpy at 298.15 K (kcal/mol): -1910.855893805
Atomization free energy at 298.15 K (kcal/mol): -1752.586201334