Molecule SMILES: CCC1C2CN2CC1=O
Rotational constants A, B, C (GHz): 2.75868, 1.40626, 1.04932
Dipole moment mu (Debye): 1.7958
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1189.956
Zero-point vibrational energy (Hartree): 0.171203
Internal energy at 0 K (Hartree): -403.152945
Internal energy at 298.15 K (Hartree): -403.144402
Enthalpy at 298.15 K (Hartree): -403.143458
Free energy at 298.15 K (Hartree): -403.18639
Heat capacity at 298.15 K (cal/mol K): 32.528
Atomization energy at 0 K (kcal/mol): -1929.024161882
Atomization energy at 298.15 K (kcal/mol): -1941.4387999381
Atomization enthalpy at 298.15 K (kcal/mol): -1952.700703961
Atomization free energy at 298.15 K (kcal/mol): -1793.7627144051