Molecule SMILES: CC1C2N1C(C)C21CC1
Rotational constants A, B, C (GHz): 2.60712, 1.35892, 1.08595
Dipole moment mu (Debye): 1.4172
Isotropic polarizability alpha (Bohr^3): 87.07
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1238.4512
Zero-point vibrational energy (Hartree): 0.1935
Internal energy at 0 K (Hartree): -367.160676
Internal energy at 298.15 K (Hartree): -367.151615
Enthalpy at 298.15 K (Hartree): -367.15067
Free energy at 298.15 K (Hartree): -367.193879
Heat capacity at 298.15 K (cal/mol K): 35.386
Atomization energy at 0 K (kcal/mol): -2070.20866681
Atomization energy at 298.15 K (kcal/mol): -2084.075988201
Atomization enthalpy at 298.15 K (kcal/mol): -2096.523256725
Atomization free energy at 298.15 K (kcal/mol): -1921.680424055