Molecule SMILES: O=C1CC2OC12C1CN1
Rotational constants A, B, C (GHz): 3.22942, 1.35866, 1.08263
Dipole moment mu (Debye): 3.7171
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1102.9669
Zero-point vibrational energy (Hartree): 0.123739
Internal energy at 0 K (Hartree): -437.826649
Internal energy at 298.15 K (Hartree): -437.818863
Enthalpy at 298.15 K (Hartree): -437.817919
Free energy at 298.15 K (Hartree): -437.859583
Heat capacity at 298.15 K (cal/mol K): 28.984
Atomization energy at 0 K (kcal/mol): -1588.279872283
Atomization energy at 298.15 K (kcal/mol): -1597.6146961671
Atomization enthalpy at 298.15 K (kcal/mol): -1606.50461617
Atomization free energy at 298.15 K (kcal/mol): -1479.183667579