Molecule SMILES: CCNC(=O)NC
Rotational constants A, B, C (GHz): 7.88922, 1.24756, 1.12804
Dipole moment mu (Debye): 3.5615
Isotropic polarizability alpha (Bohr^3): 63.03
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1078.34
Zero-point vibrational energy (Hartree): 0.147875
Internal energy at 0 K (Hartree): -343.078368
Internal energy at 298.15 K (Hartree): -343.069385
Enthalpy at 298.15 K (Hartree): -343.068441
Free energy at 298.15 K (Hartree): -343.112828
Heat capacity at 298.15 K (cal/mol K): 30.187
Atomization energy at 0 K (kcal/mol): -1541.318353741
Atomization energy at 298.15 K (kcal/mol): -1550.789347078
Atomization enthalpy at 298.15 K (kcal/mol): -1560.273518104
Atomization free energy at 298.15 K (kcal/mol): -1431.325438676