Molecule SMILES: CN(C)C(=O)N
Rotational constants A, B, C (GHz): 5.07057, 3.5194, 2.14443
Dipole moment mu (Debye): 3.6689
Isotropic polarizability alpha (Bohr^3): 50.94
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 591.7927
Zero-point vibrational energy (Hartree): 0.119711
Internal energy at 0 K (Hartree): -303.785832
Internal energy at 298.15 K (Hartree): -303.778493
Enthalpy at 298.15 K (Hartree): -303.777549
Free energy at 298.15 K (Hartree): -303.816841
Heat capacity at 298.15 K (cal/mol K): 25.1
Atomization energy at 0 K (kcal/mol): -1261.940051779
Atomization energy at 298.15 K (kcal/mol): -1269.776384171
Atomization enthalpy at 298.15 K (kcal/mol): -1277.482194691
Atomization free energy at 298.15 K (kcal/mol): -1172.279683332