Molecule SMILES: CC(C)N=CNC(=O)N
Rotational constants A, B, C (GHz): 4.30135, 0.66754, 0.60168
Dipole moment mu (Debye): 2.6375
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1869.8183
Zero-point vibrational energy (Hartree): 0.169868
Internal energy at 0 K (Hartree): -436.521462
Internal energy at 298.15 K (Hartree): -436.51103
Enthalpy at 298.15 K (Hartree): -436.510086
Free energy at 298.15 K (Hartree): -436.557493
Heat capacity at 298.15 K (cal/mol K): 37.832
Atomization energy at 0 K (kcal/mol): -1862.720933433
Atomization energy at 298.15 K (kcal/mol): -1873.94895197
Atomization enthalpy at 298.15 K (kcal/mol): -1885.210855993
Atomization free energy at 298.15 K (kcal/mol): -1728.466010392