Molecule SMILES: C(C=O)NC(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.20245, 0.75964, 0.67679
Dipole moment mu (Debye): 2.7234
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1568.7074
Zero-point vibrational energy (Hartree): 0.111181
Internal energy at 0 K (Hartree): -491.156301
Internal energy at 298.15 K (Hartree): -491.146862
Enthalpy at 298.15 K (Hartree): -491.145917
Free energy at 298.15 K (Hartree): -491.192146
Heat capacity at 298.15 K (cal/mol K): 32.367
Atomization energy at 0 K (kcal/mol): -1509.859445044
Atomization energy at 298.15 K (kcal/mol): -1517.267188789
Atomization enthalpy at 298.15 K (kcal/mol): -1525.563485278
Atomization free energy at 298.15 K (kcal/mol): -1408.711269334