Molecule SMILES: CCC12C(C)C1C1CN21
Rotational constants A, B, C (GHz): 2.2576, 1.49634, 1.22822
Dipole moment mu (Debye): 1.4227
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1178.0489
Zero-point vibrational energy (Hartree): 0.193754
Internal energy at 0 K (Hartree): -367.125201
Internal energy at 298.15 K (Hartree): -367.116125
Enthalpy at 298.15 K (Hartree): -367.11518
Free energy at 298.15 K (Hartree): -367.158826
Heat capacity at 298.15 K (cal/mol K): 35.155
Atomization energy at 0 K (kcal/mol): -2047.9477850351
Atomization energy at 298.15 K (kcal/mol): -2061.8056937911
Atomization enthalpy at 298.15 K (kcal/mol): -2074.252962315
Atomization free energy at 298.15 K (kcal/mol): -1899.684351078