Molecule SMILES: O=C1CC2C3N2CC=C13
Rotational constants A, B, C (GHz): 3.42644, 1.72397, 1.40873
Dipole moment mu (Debye): 1.9336
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 912.1648
Zero-point vibrational energy (Hartree): 0.12615
Internal energy at 0 K (Hartree): -400.699331
Internal energy at 298.15 K (Hartree): -400.69286
Enthalpy at 298.15 K (Hartree): -400.691916
Free energy at 298.15 K (Hartree): -400.730098
Heat capacity at 298.15 K (cal/mol K): 26.252
Atomization energy at 0 K (kcal/mol): -1645.062534184
Atomization energy at 298.15 K (kcal/mol): -1655.223159912
Atomization enthalpy at 298.15 K (kcal/mol): -1664.113079915
Atomization free energy at 298.15 K (kcal/mol): -1534.8625411491