Molecule SMILES: CC(C)N(C=O)C(=O)N
Rotational constants A, B, C (GHz): 2.09515, 1.38063, 1.01916
Dipole moment mu (Debye): 1.5907
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1245.8036
Zero-point vibrational energy (Hartree): 0.158161
Internal energy at 0 K (Hartree): -456.423122
Internal energy at 298.15 K (Hartree): -456.413159
Enthalpy at 298.15 K (Hartree): -456.412215
Free energy at 298.15 K (Hartree): -456.458397
Heat capacity at 298.15 K (cal/mol K): 36.085
Atomization energy at 0 K (kcal/mol): -1813.282636868
Atomization energy at 298.15 K (kcal/mol): -1823.916404382
Atomization enthalpy at 298.15 K (kcal/mol): -1834.5853124
Atomization free energy at 298.15 K (kcal/mol): -1685.290881156