Molecule SMILES: CC1N2C3CC2C1(C)C3
Rotational constants A, B, C (GHz): 2.36528, 1.88982, 1.45982
Dipole moment mu (Debye): 1.5423
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1031.2194
Zero-point vibrational energy (Hartree): 0.195994
Internal energy at 0 K (Hartree): -367.173009
Internal energy at 298.15 K (Hartree): -367.165059
Enthalpy at 298.15 K (Hartree): -367.164115
Free energy at 298.15 K (Hartree): -367.204859
Heat capacity at 298.15 K (cal/mol K): 32.628
Atomization energy at 0 K (kcal/mol): -2077.947735307
Atomization energy at 298.15 K (kcal/mol): -2092.512219197
Atomization enthalpy at 298.15 K (kcal/mol): -2104.96011523
Atomization free energy at 298.15 K (kcal/mol): -1928.570472875