Molecule SMILES: CC1(C)C2N1CC21CC1
Rotational constants A, B, C (GHz): 3.29472, 1.22086, 1.15686
Dipole moment mu (Debye): 1.5486
Isotropic polarizability alpha (Bohr^3): 87.07
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1207.9904
Zero-point vibrational energy (Hartree): 0.193461
Internal energy at 0 K (Hartree): -367.157934
Internal energy at 298.15 K (Hartree): -367.149024
Enthalpy at 298.15 K (Hartree): -367.148079
Free energy at 298.15 K (Hartree): -367.190783
Heat capacity at 298.15 K (cal/mol K): 35.452
Atomization energy at 0 K (kcal/mol): -2068.488037132
Atomization energy at 298.15 K (kcal/mol): -2082.4501123821
Atomization enthalpy at 298.15 K (kcal/mol): -2094.897380906
Atomization free energy at 298.15 K (kcal/mol): -1919.7376561911