Molecule SMILES: C1CC(=O)CNCC1=O
Rotational constants A, B, C (GHz): 2.82199, 1.31358, 0.98943
Dipole moment mu (Debye): 1.1424
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1176.9784
Zero-point vibrational energy (Hartree): 0.148449
Internal energy at 0 K (Hartree): -439.115331
Internal energy at 298.15 K (Hartree): -439.106881
Enthalpy at 298.15 K (Hartree): -439.105937
Free energy at 298.15 K (Hartree): -439.149475
Heat capacity at 298.15 K (cal/mol K): 31.347
Atomization energy at 0 K (kcal/mol): -1769.0878055071
Atomization energy at 298.15 K (kcal/mol): -1779.7830689031
Atomization enthalpy at 298.15 K (kcal/mol): -1789.858980916
Atomization free energy at 298.15 K (kcal/mol): -1647.379924921