Molecule SMILES: CC12C3CCC1(C)CN23
Rotational constants A, B, C (GHz): 2.08043, 2.00164, 1.52749
Dipole moment mu (Debye): 1.8042
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1030.2724
Zero-point vibrational energy (Hartree): 0.195344
Internal energy at 0 K (Hartree): -367.195147
Internal energy at 298.15 K (Hartree): -367.186793
Enthalpy at 298.15 K (Hartree): -367.185849
Free energy at 298.15 K (Hartree): -367.227258
Heat capacity at 298.15 K (cal/mol K): 33.742
Atomization energy at 0 K (kcal/mol): -2091.8395295491
Atomization energy at 298.15 K (kcal/mol): -2106.1504998031
Atomization enthalpy at 298.15 K (kcal/mol): -2118.598395836
Atomization free energy at 298.15 K (kcal/mol): -1942.6260469661