Molecule SMILES: CCC1C2CC3(C)C2N13
Rotational constants A, B, C (GHz): 2.89818, 1.28438, 1.14303
Dipole moment mu (Debye): 1.4559
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.094
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1221.2789
Zero-point vibrational energy (Hartree): 0.194303
Internal energy at 0 K (Hartree): -367.159649
Internal energy at 298.15 K (Hartree): -367.15092
Enthalpy at 298.15 K (Hartree): -367.149975
Free energy at 298.15 K (Hartree): -367.192866
Heat capacity at 298.15 K (cal/mol K): 34.129
Atomization energy at 0 K (kcal/mol): -2069.5642150671
Atomization energy at 298.15 K (kcal/mol): -2083.6398694461
Atomization enthalpy at 298.15 K (kcal/mol): -2096.08713797
Atomization free energy at 298.15 K (kcal/mol): -1921.0447574381