Molecule SMILES: CC1OC2C1N(C)C2=O
Rotational constants A, B, C (GHz): 2.41659, 1.63516, 1.24169
Dipole moment mu (Debye): 4.5127
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1066.6864
Zero-point vibrational energy (Hartree): 0.147138
Internal energy at 0 K (Hartree): -439.081104
Internal energy at 298.15 K (Hartree): -439.072512
Enthalpy at 298.15 K (Hartree): -439.071568
Free energy at 298.15 K (Hartree): -439.114437
Heat capacity at 298.15 K (cal/mol K): 31.398
Atomization energy at 0 K (kcal/mol): -1747.610054964
Atomization energy at 298.15 K (kcal/mol): -1758.2162120821
Atomization enthalpy at 298.15 K (kcal/mol): -1768.292124095
Atomization free energy at 298.15 K (kcal/mol): -1625.393264579