Molecule SMILES: CCN1C2COC2C1=O
Rotational constants A, B, C (GHz): 2.35438, 1.57511, 1.12829
Dipole moment mu (Debye): 4.5256
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1123.1606
Zero-point vibrational energy (Hartree): 0.147822
Internal energy at 0 K (Hartree): -439.074954
Internal energy at 298.15 K (Hartree): -439.066563
Enthalpy at 298.15 K (Hartree): -439.065619
Free energy at 298.15 K (Hartree): -439.108697
Heat capacity at 298.15 K (cal/mol K): 30.551
Atomization energy at 0 K (kcal/mol): -1743.750874614
Atomization energy at 298.15 K (kcal/mol): -1754.483161041
Atomization enthalpy at 298.15 K (kcal/mol): -1764.559073054
Atomization free energy at 298.15 K (kcal/mol): -1621.791362919