Molecule SMILES: N=C1NC(=O)NC11CC1
Rotational constants A, B, C (GHz): 2.97212, 1.50927, 1.08863
Dipole moment mu (Debye): 1.4506
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1076.0769
Zero-point vibrational energy (Hartree): 0.12605
Internal energy at 0 K (Hartree): -434.119176
Internal energy at 298.15 K (Hartree): -434.111349
Enthalpy at 298.15 K (Hartree): -434.110404
Free energy at 298.15 K (Hartree): -434.151521
Heat capacity at 298.15 K (cal/mol K): 30.171
Atomization energy at 0 K (kcal/mol): -1610.968087687
Atomization energy at 298.15 K (kcal/mol): -1620.276556193
Atomization enthalpy at 298.15 K (kcal/mol): -1629.165848687
Atomization free energy at 298.15 K (kcal/mol): -1501.142090016