Molecule SMILES: CC1C2CC3(C)CC1N23
Rotational constants A, B, C (GHz): 3.27238, 1.44862, 1.34523
Dipole moment mu (Debye): 1.6766
Isotropic polarizability alpha (Bohr^3): 84.69
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1086.8782
Zero-point vibrational energy (Hartree): 0.195463
Internal energy at 0 K (Hartree): -367.173314
Internal energy at 298.15 K (Hartree): -367.165181
Enthalpy at 298.15 K (Hartree): -367.164236
Free energy at 298.15 K (Hartree): -367.205328
Heat capacity at 298.15 K (cal/mol K): 33.026
Atomization energy at 0 K (kcal/mol): -2078.1391255521
Atomization energy at 298.15 K (kcal/mol): -2092.5887752951
Atomization enthalpy at 298.15 K (kcal/mol): -2105.036043819
Atomization free energy at 298.15 K (kcal/mol): -1928.8647745961