Molecule SMILES: CC(=O)CNC(=O)C
Rotational constants A, B, C (GHz): 5.1081, 0.98898, 0.84142
Dipole moment mu (Debye): 2.1122
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1340.4757
Zero-point vibrational energy (Hartree): 0.138702
Internal energy at 0 K (Hartree): -401.061937
Internal energy at 298.15 K (Hartree): -401.051947
Enthalpy at 298.15 K (Hartree): -401.051003
Free energy at 298.15 K (Hartree): -401.101291
Heat capacity at 298.15 K (cal/mol K): 32.51
Atomization energy at 0 K (kcal/mol): -1639.430640909
Atomization energy at 298.15 K (kcal/mol): -1648.270360192
Atomization enthalpy at 298.15 K (kcal/mol): -1657.753903709
Atomization free energy at 298.15 K (kcal/mol): -1530.119200618