Molecule SMILES: CC12CC1C(C2)N1CC1
Rotational constants A, B, C (GHz): 3.8928, 1.00242, 0.94337
Dipole moment mu (Debye): 0.6898
Isotropic polarizability alpha (Bohr^3): 88.02
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1368.787
Zero-point vibrational energy (Hartree): 0.194131
Internal energy at 0 K (Hartree): -367.155364
Internal energy at 298.15 K (Hartree): -367.146634
Enthalpy at 298.15 K (Hartree): -367.14569
Free energy at 298.15 K (Hartree): -367.18881
Heat capacity at 298.15 K (cal/mol K): 34.104
Atomization energy at 0 K (kcal/mol): -2066.8753390021
Atomization energy at 298.15 K (kcal/mol): -2080.9503658721
Atomization enthalpy at 298.15 K (kcal/mol): -2093.398261905
Atomization free energy at 298.15 K (kcal/mol): -1918.4995809341