Molecule SMILES: CN(C)C(=O)CC=O
Rotational constants A, B, C (GHz): 4.51148, 1.12576, 0.93343
Dipole moment mu (Debye): 5.0205
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1219.5203
Zero-point vibrational energy (Hartree): 0.139318
Internal energy at 0 K (Hartree): -401.033498
Internal energy at 298.15 K (Hartree): -401.023902
Enthalpy at 298.15 K (Hartree): -401.022958
Free energy at 298.15 K (Hartree): -401.069211
Heat capacity at 298.15 K (cal/mol K): 31.817
Atomization energy at 0 K (kcal/mol): -1621.584912458
Atomization energy at 298.15 K (kcal/mol): -1630.671870287
Atomization enthalpy at 298.15 K (kcal/mol): -1640.155413804
Atomization free energy at 298.15 K (kcal/mol): -1509.988711898