Molecule SMILES: CC12COC1C2OC=N
Rotational constants A, B, C (GHz): 3.47261, 1.12759, 1.00161
Dipole moment mu (Debye): 3.6797
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1236.0031
Zero-point vibrational energy (Hartree): 0.146343
Internal energy at 0 K (Hartree): -439.031297
Internal energy at 298.15 K (Hartree): -439.022533
Enthalpy at 298.15 K (Hartree): -439.021588
Free energy at 298.15 K (Hartree): -439.065167
Heat capacity at 298.15 K (cal/mol K): 31.912
Atomization energy at 0 K (kcal/mol): -1716.3557142011
Atomization energy at 298.15 K (kcal/mol): -1726.853939771
Atomization enthalpy at 298.15 K (kcal/mol): -1736.929224275
Atomization free energy at 298.15 K (kcal/mol): -1594.475896149