Molecule SMILES: CCC1C2C3C(C2O)N13
Rotational constants A, B, C (GHz): 3.55126, 1.18024, 1.06443
Dipole moment mu (Debye): 1.1378
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1211.0148
Zero-point vibrational energy (Hartree): 0.171133
Internal energy at 0 K (Hartree): -403.07547
Internal energy at 298.15 K (Hartree): -403.067139
Enthalpy at 298.15 K (Hartree): -403.066195
Free energy at 298.15 K (Hartree): -403.108379
Heat capacity at 298.15 K (cal/mol K): 32.452
Atomization energy at 0 K (kcal/mol): -1880.4079021071
Atomization energy at 298.15 K (kcal/mol): -1892.9555720711
Atomization enthalpy at 298.15 K (kcal/mol): -1904.217476094
Atomization free energy at 298.15 K (kcal/mol): -1744.8101098061