Molecule SMILES: CC1(CC2CC12)N1CC1
Rotational constants A, B, C (GHz): 3.35499, 1.22105, 1.1863
Dipole moment mu (Debye): 0.839
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1182.168
Zero-point vibrational energy (Hartree): 0.19408
Internal energy at 0 K (Hartree): -367.14687
Internal energy at 298.15 K (Hartree): -367.138281
Enthalpy at 298.15 K (Hartree): -367.137337
Free energy at 298.15 K (Hartree): -367.180051
Heat capacity at 298.15 K (cal/mol K): 34.275
Atomization energy at 0 K (kcal/mol): -2061.545277556
Atomization energy at 298.15 K (kcal/mol): -2075.7087831951
Atomization enthalpy at 298.15 K (kcal/mol): -2088.156679228
Atomization free energy at 298.15 K (kcal/mol): -1913.0032296031