Molecule SMILES: CC(C)N(C=NC)C=O
Rotational constants A, B, C (GHz): 2.66824, 0.95082, 0.83257
Dipole moment mu (Debye): 3.5957
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1519.0731
Zero-point vibrational energy (Hartree): 0.180265
Internal energy at 0 K (Hartree): -420.440388
Internal energy at 298.15 K (Hartree): -420.429699
Enthalpy at 298.15 K (Hartree): -420.428755
Free energy at 298.15 K (Hartree): -420.476385
Heat capacity at 298.15 K (cal/mol K): 37.744
Atomization energy at 0 K (kcal/mol): -1960.450440111
Atomization energy at 298.15 K (kcal/mol): -1972.4063690881
Atomization enthalpy at 298.15 K (kcal/mol): -1984.261269116
Atomization free energy at 298.15 K (kcal/mol): -1819.796807797