Molecule SMILES: CC1(C)CC2NC1C2=O
Rotational constants A, B, C (GHz): 2.61542, 1.61776, 1.33681
Dipole moment mu (Debye): 3.4917
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1045.0034
Zero-point vibrational energy (Hartree): 0.171327
Internal energy at 0 K (Hartree): -403.141147
Internal energy at 298.15 K (Hartree): -403.132889
Enthalpy at 298.15 K (Hartree): -403.131945
Free energy at 298.15 K (Hartree): -403.173346
Heat capacity at 298.15 K (cal/mol K): 32.996
Atomization energy at 0 K (kcal/mol): -1921.6208107
Atomization energy at 298.15 K (kcal/mol): -1934.214288821
Atomization enthalpy at 298.15 K (kcal/mol): -1945.476192844
Atomization free energy at 298.15 K (kcal/mol): -1785.577487009