Molecule SMILES: CC(C)CNC(=N)C=O
Rotational constants A, B, C (GHz): 3.75287, 0.73684, 0.68817
Dipole moment mu (Debye): 3.5514
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 1706.784
Zero-point vibrational energy (Hartree): 0.180359
Internal energy at 0 K (Hartree): -420.428193
Internal energy at 298.15 K (Hartree): -420.417408
Enthalpy at 298.15 K (Hartree): -420.416464
Free energy at 298.15 K (Hartree): -420.464914
Heat capacity at 298.15 K (cal/mol K): 38.165
Atomization energy at 0 K (kcal/mol): -1952.7979678561
Atomization energy at 298.15 K (kcal/mol): -1964.6936559691
Atomization enthalpy at 298.15 K (kcal/mol): -1976.5485559971
Atomization free energy at 298.15 K (kcal/mol): -1812.5986520581