Molecule SMILES: CC1C2C3C(C2O)N13
Rotational constants A, B, C (GHz): 3.81993, 1.9792, 1.66083
Dipole moment mu (Debye): 1.201
Isotropic polarizability alpha (Bohr^3): 66.69
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 826.862
Zero-point vibrational energy (Hartree): 0.142636
Internal energy at 0 K (Hartree): -363.787203
Internal energy at 298.15 K (Hartree): -363.780227
Enthalpy at 298.15 K (Hartree): -363.779283
Free energy at 298.15 K (Hartree): -363.817966
Heat capacity at 298.15 K (cal/mol K): 27.602
Atomization energy at 0 K (kcal/mol): -1603.708436066
Atomization energy at 298.15 K (kcal/mol): -1614.4400949841
Atomization enthalpy at 298.15 K (kcal/mol): -1623.923638501
Atomization free energy at 298.15 K (kcal/mol): -1489.2620896281