Molecule SMILES: CN1C2COC2(C)C1=O
Rotational constants A, B, C (GHz): 2.37994, 1.69348, 1.25263
Dipole moment mu (Debye): 4.225
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1066.385
Zero-point vibrational energy (Hartree): 0.146623
Internal energy at 0 K (Hartree): -439.085258
Internal energy at 298.15 K (Hartree): -439.076424
Enthalpy at 298.15 K (Hartree): -439.07548
Free energy at 298.15 K (Hartree): -439.118711
Heat capacity at 298.15 K (cal/mol K): 32.016
Atomization energy at 0 K (kcal/mol): -1750.2167273501
Atomization energy at 298.15 K (kcal/mol): -1760.67102729
Atomization enthalpy at 298.15 K (kcal/mol): -1770.746939303
Atomization free energy at 298.15 K (kcal/mol): -1628.075238045