Molecule SMILES: CCC1N2CC3C2C13C
Rotational constants A, B, C (GHz): 2.63782, 1.47543, 1.14085
Dipole moment mu (Debye): 1.7303
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1185.1459
Zero-point vibrational energy (Hartree): 0.194438
Internal energy at 0 K (Hartree): -367.145067
Internal energy at 298.15 K (Hartree): -367.136352
Enthalpy at 298.15 K (Hartree): -367.135408
Free energy at 298.15 K (Hartree): -367.17819
Heat capacity at 298.15 K (cal/mol K): 34.102
Atomization energy at 0 K (kcal/mol): -2060.413878829
Atomization energy at 298.15 K (kcal/mol): -2074.498318334
Atomization enthalpy at 298.15 K (kcal/mol): -2086.946214367
Atomization free energy at 298.15 K (kcal/mol): -1911.835435354