Molecule SMILES: CN1CC(=O)N(C1=O)C
Rotational constants A, B, C (GHz): 2.57554, 1.61084, 1.00991
Dipole moment mu (Debye): 2.1399
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1143.0258
Zero-point vibrational energy (Hartree): 0.136203
Internal energy at 0 K (Hartree): -455.23838
Internal energy at 298.15 K (Hartree): -455.229127
Enthalpy at 298.15 K (Hartree): -455.228183
Free energy at 298.15 K (Hartree): -455.273333
Heat capacity at 298.15 K (cal/mol K): 31.599
Atomization energy at 0 K (kcal/mol): -1697.697989104
Atomization energy at 298.15 K (kcal/mol): -1707.00018252
Atomization enthalpy at 298.15 K (kcal/mol): -1716.483098528
Atomization free energy at 298.15 K (kcal/mol): -1582.875137266