Molecule SMILES: O=C1C2CCC3C2N13
Rotational constants A, B, C (GHz): 3.59466, 2.40919, 2.03453
Dipole moment mu (Debye): 4.3275
Isotropic polarizability alpha (Bohr^3): 63.34
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 713.9946
Zero-point vibrational energy (Hartree): 0.121324
Internal energy at 0 K (Hartree): -362.655598
Internal energy at 298.15 K (Hartree): -362.649715
Enthalpy at 298.15 K (Hartree): -362.64877
Free energy at 298.15 K (Hartree): -362.685482
Heat capacity at 298.15 K (cal/mol K): 23.439
Atomization energy at 0 K (kcal/mol): -1521.4677340351
Atomization energy at 298.15 K (kcal/mol): -1531.108154802
Atomization enthalpy at 298.15 K (kcal/mol): -1539.4050788
Atomization free energy at 298.15 K (kcal/mol): -1419.840768958