Molecule SMILES: CC1NC1C1OCC1=O
Rotational constants A, B, C (GHz): 3.1784, 1.09168, 0.88605
Dipole moment mu (Debye): 2.0396
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1318.5916
Zero-point vibrational energy (Hartree): 0.14612
Internal energy at 0 K (Hartree): -439.049903
Internal energy at 298.15 K (Hartree): -439.040974
Enthalpy at 298.15 K (Hartree): -439.040029
Free energy at 298.15 K (Hartree): -439.084744
Heat capacity at 298.15 K (cal/mol K): 32.014
Atomization energy at 0 K (kcal/mol): -1728.031146655
Atomization energy at 298.15 K (kcal/mol): -1738.42583324
Atomization enthalpy at 298.15 K (kcal/mol): -1748.501117744
Atomization free energy at 298.15 K (kcal/mol): -1606.760639842