Molecule SMILES: CN1C(CCO)C1C=O
Rotational constants A, B, C (GHz): 2.53243, 0.99067, 0.90012
Dipole moment mu (Debye): 2.3289
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1396.5687
Zero-point vibrational energy (Hartree): 0.168524
Internal energy at 0 K (Hartree): -440.249962
Internal energy at 298.15 K (Hartree): -440.239791
Enthalpy at 298.15 K (Hartree): -440.238847
Free energy at 298.15 K (Hartree): -440.285436
Heat capacity at 298.15 K (cal/mol K): 36.011
Atomization energy at 0 K (kcal/mol): -1853.227349772
Atomization energy at 298.15 K (kcal/mol): -1864.6197756671
Atomization enthalpy at 298.15 K (kcal/mol): -1875.88167969
Atomization free energy at 298.15 K (kcal/mol): -1718.983094384