Molecule SMILES: CCN1C2C3C1C2C3=O
Rotational constants A, B, C (GHz): 5.79016, 0.97265, 0.96195
Dipole moment mu (Debye): 2.8003
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1267.9531
Zero-point vibrational energy (Hartree): 0.14694
Internal energy at 0 K (Hartree): -401.864978
Internal energy at 298.15 K (Hartree): -401.857175
Enthalpy at 298.15 K (Hartree): -401.856231
Free energy at 298.15 K (Hartree): -401.897497
Heat capacity at 298.15 K (cal/mol K): 30.071
Atomization energy at 0 K (kcal/mol): -1748.664897593
Atomization energy at 298.15 K (kcal/mol): -1759.766786821
Atomization enthalpy at 298.15 K (kcal/mol): -1769.842698834
Atomization free energy at 298.15 K (kcal/mol): -1626.193338554