Molecule SMILES: CC1C2C(O)C3(CC3)N12
Rotational constants A, B, C (GHz): 2.21223, 1.65879, 1.42864
Dipole moment mu (Debye): 1.5131
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1050.0104
Zero-point vibrational energy (Hartree): 0.170458
Internal energy at 0 K (Hartree): -403.082155
Internal energy at 298.15 K (Hartree): -403.073513
Enthalpy at 298.15 K (Hartree): -403.072569
Free energy at 298.15 K (Hartree): -403.114852
Heat capacity at 298.15 K (cal/mol K): 33.902
Atomization energy at 0 K (kcal/mol): -1884.6027997721
Atomization energy at 298.15 K (kcal/mol): -1896.955314437
Atomization enthalpy at 298.15 K (kcal/mol): -1908.21721846
Atomization free energy at 298.15 K (kcal/mol): -1748.871975563