Molecule SMILES: C1C2N1CC13CC21CC3
Rotational constants A, B, C (GHz): 3.30433, 1.65145, 1.53531
Dipole moment mu (Debye): 1.2271
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 960.6666
Zero-point vibrational energy (Hartree): 0.173795
Internal energy at 0 K (Hartree): -365.945263
Internal energy at 298.15 K (Hartree): -365.938397
Enthalpy at 298.15 K (Hartree): -365.937453
Free energy at 298.15 K (Hartree): -365.975967
Heat capacity at 298.15 K (cal/mol K): 29.399
Atomization energy at 0 K (kcal/mol): -1935.377690507
Atomization energy at 298.15 K (kcal/mol): -1948.8452886651
Atomization enthalpy at 298.15 K (kcal/mol): -1960.107192688
Atomization free energy at 298.15 K (kcal/mol): -1798.652264533