Molecule SMILES: CCC(=N)NC(=O)NC
Rotational constants A, B, C (GHz): 5.10322, 0.72639, 0.64373
Dipole moment mu (Debye): 5.7357
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1770.4673
Zero-point vibrational energy (Hartree): 0.169896
Internal energy at 0 K (Hartree): -436.521178
Internal energy at 298.15 K (Hartree): -436.510171
Enthalpy at 298.15 K (Hartree): -436.509227
Free energy at 298.15 K (Hartree): -436.558764
Heat capacity at 298.15 K (cal/mol K): 37.534
Atomization energy at 0 K (kcal/mol): -1862.542720877
Atomization energy at 298.15 K (kcal/mol): -1873.409921739
Atomization enthalpy at 298.15 K (kcal/mol): -1884.671825762
Atomization free energy at 298.15 K (kcal/mol): -1729.263574331