Molecule SMILES: CCC1C2C3C(N13)C2=O
Rotational constants A, B, C (GHz): 2.92809, 1.41416, 1.18965
Dipole moment mu (Debye): 2.3248
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1099.0286
Zero-point vibrational energy (Hartree): 0.147499
Internal energy at 0 K (Hartree): -401.901308
Internal energy at 298.15 K (Hartree): -401.89345
Enthalpy at 298.15 K (Hartree): -401.892506
Free energy at 298.15 K (Hartree): -401.933952
Heat capacity at 298.15 K (cal/mol K): 30.119
Atomization energy at 0 K (kcal/mol): -1771.462299563
Atomization energy at 298.15 K (kcal/mol): -1782.529675796
Atomization enthalpy at 298.15 K (kcal/mol): -1792.605587809
Atomization free energy at 298.15 K (kcal/mol): -1649.0691791491