Molecule SMILES: CC(=O)N(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.17959, 1.56701, 0.97583
Dipole moment mu (Debye): 1.6065
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1206.4398
Zero-point vibrational energy (Hartree): 0.146082
Internal energy at 0 K (Hartree): -439.12176
Internal energy at 298.15 K (Hartree): -439.112539
Enthalpy at 298.15 K (Hartree): -439.111595
Free energy at 298.15 K (Hartree): -439.156266
Heat capacity at 298.15 K (cal/mol K): 33.24
Atomization energy at 0 K (kcal/mol): -1773.122060868
Atomization energy at 298.15 K (kcal/mol): -1783.3335148251
Atomization enthalpy at 298.15 K (kcal/mol): -1793.4094268381
Atomization free energy at 298.15 K (kcal/mol): -1651.64133854