Molecule SMILES: C1CC2(C1)C1CC3C1N23
Rotational constants A, B, C (GHz): 3.79913, 1.47508, 1.35526
Dipole moment mu (Debye): 1.5569
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1022.2443
Zero-point vibrational energy (Hartree): 0.172787
Internal energy at 0 K (Hartree): -365.935244
Internal energy at 298.15 K (Hartree): -365.928169
Enthalpy at 298.15 K (Hartree): -365.927224
Free energy at 298.15 K (Hartree): -365.9666
Heat capacity at 298.15 K (cal/mol K): 29.318
Atomization energy at 0 K (kcal/mol): -1929.0906778361
Atomization energy at 298.15 K (kcal/mol): -1942.4271266131
Atomization enthalpy at 298.15 K (kcal/mol): -1953.688403127
Atomization free energy at 298.15 K (kcal/mol): -1792.7743877301