Molecule SMILES: CC12CC3(C)CC1(C)N23
Rotational constants A, B, C (GHz): 2.6372, 1.61905, 1.21126
Dipole moment mu (Debye): 1.5261
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1139.0876
Zero-point vibrational energy (Hartree): 0.192875
Internal energy at 0 K (Hartree): -367.184925
Internal energy at 298.15 K (Hartree): -367.175716
Enthalpy at 298.15 K (Hartree): -367.174772
Free energy at 298.15 K (Hartree): -367.217977
Heat capacity at 298.15 K (cal/mol K): 35.983
Atomization energy at 0 K (kcal/mol): -2085.4251325511
Atomization energy at 298.15 K (kcal/mol): -2099.1995826101
Atomization enthalpy at 298.15 K (kcal/mol): -2111.647478643
Atomization free energy at 298.15 K (kcal/mol): -1936.8021359371