Molecule SMILES: CN(C)CC(=O)C=O
Rotational constants A, B, C (GHz): 2.8185, 1.61228, 1.15984
Dipole moment mu (Debye): 1.8162
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0885
HOMO-LUMO gap (Hartree): 0.1349
Electronic spatial extent r2 (Bohr^2): 1052.5167
Zero-point vibrational energy (Hartree): 0.138944
Internal energy at 0 K (Hartree): -400.995101
Internal energy at 298.15 K (Hartree): -400.985756
Enthalpy at 298.15 K (Hartree): -400.984811
Free energy at 298.15 K (Hartree): -401.030024
Heat capacity at 298.15 K (cal/mol K): 31.717
Atomization energy at 0 K (kcal/mol): -1597.490449385
Atomization energy at 298.15 K (kcal/mol): -1606.734911973
Atomization enthalpy at 298.15 K (kcal/mol): -1616.217827981
Atomization free energy at 298.15 K (kcal/mol): -1485.398516715