Molecule SMILES: OCC1CCN1C=O
Rotational constants A, B, C (GHz): 2.74696, 1.73691, 1.12666
Dipole moment mu (Debye): 5.0297
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1037.2984
Zero-point vibrational energy (Hartree): 0.14197
Internal energy at 0 K (Hartree): -401.00235
Internal energy at 298.15 K (Hartree): -400.993866
Enthalpy at 298.15 K (Hartree): -400.992921
Free energy at 298.15 K (Hartree): -401.036166
Heat capacity at 298.15 K (cal/mol K): 29.383
Atomization energy at 0 K (kcal/mol): -1602.039262126
Atomization energy at 298.15 K (kcal/mol): -1611.824009963
Atomization enthalpy at 298.15 K (kcal/mol): -1621.306925971
Atomization free energy at 298.15 K (kcal/mol): -1489.2526769931