Molecule SMILES: CC(C)N=C(N)NC=O
Rotational constants A, B, C (GHz): 4.20374, 0.76996, 0.71451
Dipole moment mu (Debye): 0.774
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1636.9157
Zero-point vibrational energy (Hartree): 0.169993
Internal energy at 0 K (Hartree): -436.516262
Internal energy at 298.15 K (Hartree): -436.505987
Enthalpy at 298.15 K (Hartree): -436.505043
Free energy at 298.15 K (Hartree): -436.551814
Heat capacity at 298.15 K (cal/mol K): 37.363
Atomization energy at 0 K (kcal/mol): -1859.457886633
Atomization energy at 298.15 K (kcal/mol): -1870.784424083
Atomization enthalpy at 298.15 K (kcal/mol): -1882.046328106
Atomization free energy at 298.15 K (kcal/mol): -1724.902386781