Molecule SMILES: CCC(=N)N(C)C(=O)N
Rotational constants A, B, C (GHz): 2.68381, 1.18561, 0.84609
Dipole moment mu (Debye): 4.4252
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1379.7196
Zero-point vibrational energy (Hartree): 0.170845
Internal energy at 0 K (Hartree): -436.509254
Internal energy at 298.15 K (Hartree): -436.499216
Enthalpy at 298.15 K (Hartree): -436.498272
Free energy at 298.15 K (Hartree): -436.545027
Heat capacity at 298.15 K (cal/mol K): 36.885
Atomization energy at 0 K (kcal/mol): -1855.060303561
Atomization energy at 298.15 K (kcal/mol): -1866.535560644
Atomization enthalpy at 298.15 K (kcal/mol): -1877.797464667
Atomization free energy at 298.15 K (kcal/mol): -1720.643483198