Molecule SMILES: CC(C)C1C2CN2C1=O
Rotational constants A, B, C (GHz): 2.51823, 1.41451, 1.01396
Dipole moment mu (Debye): 3.8066
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1219.4089
Zero-point vibrational energy (Hartree): 0.170006
Internal energy at 0 K (Hartree): -403.136888
Internal energy at 298.15 K (Hartree): -403.127868
Enthalpy at 298.15 K (Hartree): -403.126924
Free energy at 298.15 K (Hartree): -403.170698
Heat capacity at 298.15 K (cal/mol K): 33.873
Atomization energy at 0 K (kcal/mol): -1918.9482498691
Atomization energy at 298.15 K (kcal/mol): -1931.0635661321
Atomization enthalpy at 298.15 K (kcal/mol): -1942.325470155
Atomization free energy at 298.15 K (kcal/mol): -1783.9158431771