Molecule SMILES: OCC1(CO)CC2NC12
Rotational constants A, B, C (GHz): 2.66471, 1.34648, 1.11626
Dipole moment mu (Debye): 2.5256
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1153.3836
Zero-point vibrational energy (Hartree): 0.171216
Internal energy at 0 K (Hartree): -440.224793
Internal energy at 298.15 K (Hartree): -440.215932
Enthalpy at 298.15 K (Hartree): -440.214988
Free energy at 298.15 K (Hartree): -440.258071
Heat capacity at 298.15 K (cal/mol K): 34.196
Atomization energy at 0 K (kcal/mol): -1837.4335757511
Atomization energy at 298.15 K (kcal/mol): -1849.6480384361
Atomization enthalpy at 298.15 K (kcal/mol): -1860.909942459
Atomization free energy at 298.15 K (kcal/mol): -1701.811310599