Molecule SMILES: CC12C3C1N1C2C3C1=O
Rotational constants A, B, C (GHz): 5.05555, 1.36332, 1.33069
Dipole moment mu (Debye): 4.2017
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 975.8582
Zero-point vibrational energy (Hartree): 0.124805
Internal energy at 0 K (Hartree): -400.676631
Internal energy at 298.15 K (Hartree): -400.669804
Enthalpy at 298.15 K (Hartree): -400.66886
Free energy at 298.15 K (Hartree): -400.707698
Heat capacity at 298.15 K (cal/mol K): 27.158
Atomization energy at 0 K (kcal/mol): -1630.818079884
Atomization energy at 298.15 K (kcal/mol): -1640.7553124081
Atomization enthalpy at 298.15 K (kcal/mol): -1649.645232411
Atomization free energy at 298.15 K (kcal/mol): -1520.806339549