Molecule SMILES: CC1(CC=O)COC1=N
Rotational constants A, B, C (GHz): 2.76775, 1.14218, 1.01752
Dipole moment mu (Debye): 3.2984
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1224.4763
Zero-point vibrational energy (Hartree): 0.145664
Internal energy at 0 K (Hartree): -439.094344
Internal energy at 298.15 K (Hartree): -439.085065
Enthalpy at 298.15 K (Hartree): -439.084121
Free energy at 298.15 K (Hartree): -439.129095
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1755.9182741241
Atomization energy at 298.15 K (kcal/mol): -1766.093332559
Atomization enthalpy at 298.15 K (kcal/mol): -1776.169244572
Atomization free energy at 298.15 K (kcal/mol): -1634.591291501