Molecule SMILES: O=CC1C2CCC3C2N13
Rotational constants A, B, C (GHz): 2.70822, 1.72912, 1.60839
Dipole moment mu (Debye): 3.4021
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 928.3238
Zero-point vibrational energy (Hartree): 0.149349
Internal energy at 0 K (Hartree): -401.915377
Internal energy at 298.15 K (Hartree): -401.908241
Enthalpy at 298.15 K (Hartree): -401.907296
Free energy at 298.15 K (Hartree): -401.947013
Heat capacity at 298.15 K (cal/mol K): 28.075
Atomization energy at 0 K (kcal/mol): -1780.290723684
Atomization energy at 298.15 K (kcal/mol): -1791.811161415
Atomization enthalpy at 298.15 K (kcal/mol): -1801.886445919
Atomization free energy at 298.15 K (kcal/mol): -1657.2650741981