Molecule SMILES: C1CC12CC(C2)N3CC3
Rotational constants A, B, C (GHz): 4.64909, 0.90405, 0.89427
Dipole moment mu (Debye): 1.0224
Isotropic polarizability alpha (Bohr^3): 87.39
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1416.7063
Zero-point vibrational energy (Hartree): 0.19454
Internal energy at 0 K (Hartree): -367.150836
Internal energy at 298.15 K (Hartree): -367.142252
Enthalpy at 298.15 K (Hartree): -367.141308
Free energy at 298.15 K (Hartree): -367.184423
Heat capacity at 298.15 K (cal/mol K): 33.715
Atomization energy at 0 K (kcal/mol): -2064.03397825
Atomization energy at 298.15 K (kcal/mol): -2078.200621434
Atomization enthalpy at 298.15 K (kcal/mol): -2090.648517467
Atomization free energy at 298.15 K (kcal/mol): -1915.746698951