Molecule SMILES: CC1(COC1=N)C1CN1
Rotational constants A, B, C (GHz): 2.27549, 1.53106, 1.38533
Dipole moment mu (Debye): 2.7135
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1061.1021
Zero-point vibrational energy (Hartree): 0.15989
Internal energy at 0 K (Hartree): -419.179453
Internal energy at 298.15 K (Hartree): -419.17079
Enthalpy at 298.15 K (Hartree): -419.169845
Free energy at 298.15 K (Hartree): -419.212746
Heat capacity at 298.15 K (cal/mol K): 32.479
Atomization energy at 0 K (kcal/mol): -1797.0539991101
Atomization energy at 298.15 K (kcal/mol): -1808.504155833
Atomization enthalpy at 298.15 K (kcal/mol): -1819.172436342
Atomization free energy at 298.15 K (kcal/mol): -1668.074544232