Molecule SMILES: CC12CC(C1)CN1CC21
Rotational constants A, B, C (GHz): 2.5022, 1.90221, 1.40891
Dipole moment mu (Debye): 1.398
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1022.3142
Zero-point vibrational energy (Hartree): 0.196918
Internal energy at 0 K (Hartree): -367.183467
Internal energy at 298.15 K (Hartree): -367.175932
Enthalpy at 298.15 K (Hartree): -367.174988
Free energy at 298.15 K (Hartree): -367.214697
Heat capacity at 298.15 K (cal/mol K): 32.006
Atomization energy at 0 K (kcal/mol): -2084.5102244291
Atomization energy at 298.15 K (kcal/mol): -2099.3351245541
Atomization enthalpy at 298.15 K (kcal/mol): -2111.783020587
Atomization free energy at 298.15 K (kcal/mol): -1934.7439064171