Molecule SMILES: O=CC1C2CC3CC2N13
Rotational constants A, B, C (GHz): 3.65522, 1.50807, 1.44176
Dipole moment mu (Debye): 3.251
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 959.0236
Zero-point vibrational energy (Hartree): 0.149715
Internal energy at 0 K (Hartree): -401.898876
Internal energy at 298.15 K (Hartree): -401.892065
Enthalpy at 298.15 K (Hartree): -401.891121
Free energy at 298.15 K (Hartree): -401.930224
Heat capacity at 298.15 K (cal/mol K): 27.302
Atomization energy at 0 K (kcal/mol): -1769.936197675
Atomization energy at 298.15 K (kcal/mol): -1781.660575831
Atomization enthalpy at 298.15 K (kcal/mol): -1791.736487844
Atomization free energy at 298.15 K (kcal/mol): -1646.729825597