Molecule SMILES: CNC(=O)CC(=O)N
Rotational constants A, B, C (GHz): 3.75416, 1.30346, 1.02877
Dipole moment mu (Debye): 3.0943
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1123.6545
Zero-point vibrational energy (Hartree): 0.129968
Internal energy at 0 K (Hartree): -417.132543
Internal energy at 298.15 K (Hartree): -417.123317
Enthalpy at 298.15 K (Hartree): -417.122373
Free energy at 298.15 K (Hartree): -417.167535
Heat capacity at 298.15 K (cal/mol K): 31.434
Atomization energy at 0 K (kcal/mol): -1535.132370019
Atomization energy at 298.15 K (kcal/mol): -1543.562325925
Atomization enthalpy at 298.15 K (kcal/mol): -1552.452873437
Atomization free energy at 298.15 K (kcal/mol): -1429.461109437