Molecule SMILES: CN(C=O)C(=O)N1CC1
Rotational constants A, B, C (GHz): 3.65113, 1.10046, 0.8959
Dipole moment mu (Debye): 4.3204
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1268.7293
Zero-point vibrational energy (Hartree): 0.135366
Internal energy at 0 K (Hartree): -455.17315
Internal energy at 298.15 K (Hartree): -455.164085
Enthalpy at 298.15 K (Hartree): -455.163141
Free energy at 298.15 K (Hartree): -455.207546
Heat capacity at 298.15 K (cal/mol K): 31.783
Atomization energy at 0 K (kcal/mol): -1656.7655770341
Atomization energy at 298.15 K (kcal/mol): -1666.185742142
Atomization enthalpy at 298.15 K (kcal/mol): -1675.66865815
Atomization free energy at 298.15 K (kcal/mol): -1541.593202683