Molecule SMILES: CN(C)C(=O)C=O
Rotational constants A, B, C (GHz): 3.92544, 2.37994, 1.50974
Dipole moment mu (Debye): 2.6207
Isotropic polarizability alpha (Bohr^3): 56.89
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0741
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 780.1238
Zero-point vibrational energy (Hartree): 0.111467
Internal energy at 0 K (Hartree): -361.740208
Internal energy at 298.15 K (Hartree): -361.732024
Enthalpy at 298.15 K (Hartree): -361.73108
Free energy at 298.15 K (Hartree): -361.773557
Heat capacity at 298.15 K (cal/mol K): 26.746
Atomization energy at 0 K (kcal/mol): -1341.73346871
Atomization energy at 298.15 K (kcal/mol): -1349.040183506
Atomization enthalpy at 298.15 K (kcal/mol): -1356.745366517
Atomization free energy at 298.15 K (kcal/mol): -1251.151917051