Molecule SMILES: CC1CN(CCO)C1=O
Rotational constants A, B, C (GHz): 2.44337, 1.22372, 1.15847
Dipole moment mu (Debye): 3.3568
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1216.8901
Zero-point vibrational energy (Hartree): 0.17062
Internal energy at 0 K (Hartree): -440.307716
Internal energy at 298.15 K (Hartree): -440.298041
Enthalpy at 298.15 K (Hartree): -440.297096
Free energy at 298.15 K (Hartree): -440.343447
Heat capacity at 298.15 K (cal/mol K): 34.578
Atomization energy at 0 K (kcal/mol): -1889.4685045581
Atomization energy at 298.15 K (kcal/mol): -1901.1721749171
Atomization enthalpy at 298.15 K (kcal/mol): -1912.433451431
Atomization free energy at 298.15 K (kcal/mol): -1755.3855189831