Molecule SMILES: NC(=O)NC1CCOC1
Rotational constants A, B, C (GHz): 3.75053, 0.90117, 0.88106
Dipole moment mu (Debye): 2.8197
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1389.9971
Zero-point vibrational energy (Hartree): 0.161342
Internal energy at 0 K (Hartree): -456.387755
Internal energy at 298.15 K (Hartree): -456.378816
Enthalpy at 298.15 K (Hartree): -456.377871
Free energy at 298.15 K (Hartree): -456.422847
Heat capacity at 298.15 K (cal/mol K): 32.745
Atomization energy at 0 K (kcal/mol): -1791.089526065
Atomization energy at 298.15 K (kcal/mol): -1802.365862795
Atomization enthalpy at 298.15 K (kcal/mol): -1813.034143304
Atomization free energy at 298.15 K (kcal/mol): -1662.982936206