Molecule SMILES: CC(C)N1C=NCC1=O
Rotational constants A, B, C (GHz): 2.58571, 1.32113, 1.08883
Dipole moment mu (Debye): 2.8327
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1199.1139
Zero-point vibrational energy (Hartree): 0.159471
Internal energy at 0 K (Hartree): -419.266238
Internal energy at 298.15 K (Hartree): -419.257271
Enthalpy at 298.15 K (Hartree): -419.256327
Free energy at 298.15 K (Hartree): -419.300431
Heat capacity at 298.15 K (cal/mol K): 32.884
Atomization energy at 0 K (kcal/mol): -1851.512367675
Atomization energy at 298.15 K (kcal/mol): -1862.771761662
Atomization enthalpy at 298.15 K (kcal/mol): -1873.44066968
Atomization free energy at 298.15 K (kcal/mol): -1723.097670897