Molecule SMILES: CC1C2C3C(N13)C21CC1
Rotational constants A, B, C (GHz): 2.78951, 1.75247, 1.35381
Dipole moment mu (Debye): 1.6433
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1018.5306
Zero-point vibrational energy (Hartree): 0.171589
Internal energy at 0 K (Hartree): -365.928077
Internal energy at 298.15 K (Hartree): -365.920484
Enthalpy at 298.15 K (Hartree): -365.919539
Free energy at 298.15 K (Hartree): -365.959647
Heat capacity at 298.15 K (cal/mol K): 31.133
Atomization energy at 0 K (kcal/mol): -1924.593320833
Atomization energy at 298.15 K (kcal/mol): -1937.6047199481
Atomization enthalpy at 298.15 K (kcal/mol): -1948.865996462
Atomization free energy at 298.15 K (kcal/mol): -1788.4113176531