Molecule SMILES: C1CN(C1)C(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.35417, 1.20315, 0.90054
Dipole moment mu (Debye): 0.9837
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1253.268
Zero-point vibrational energy (Hartree): 0.136641
Internal energy at 0 K (Hartree): -455.19591
Internal energy at 298.15 K (Hartree): -455.186954
Enthalpy at 298.15 K (Hartree): -455.186009
Free energy at 298.15 K (Hartree): -455.230323
Heat capacity at 298.15 K (cal/mol K): 31.862
Atomization energy at 0 K (kcal/mol): -1671.0476818741
Atomization energy at 298.15 K (kcal/mol): -1680.536245463
Atomization enthalpy at 298.15 K (kcal/mol): -1690.018533962
Atomization free energy at 298.15 K (kcal/mol): -1555.885975176