Molecule SMILES: CCOC1CNC(=O)C1
Rotational constants A, B, C (GHz): 3.61513, 0.87225, 0.82236
Dipole moment mu (Debye): 4.6417
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1486.8725
Zero-point vibrational energy (Hartree): 0.171091
Internal energy at 0 K (Hartree): -440.328998
Internal energy at 298.15 K (Hartree): -440.319706
Enthalpy at 298.15 K (Hartree): -440.318762
Free energy at 298.15 K (Hartree): -440.364068
Heat capacity at 298.15 K (cal/mol K): 33.703
Atomization energy at 0 K (kcal/mol): -1902.8231510961
Atomization energy at 298.15 K (kcal/mol): -1914.767157402
Atomization enthalpy at 298.15 K (kcal/mol): -1926.029061425
Atomization free energy at 298.15 K (kcal/mol): -1768.3253820721