Molecule SMILES: CCC1N2C3CC2C13O
Rotational constants A, B, C (GHz): 3.07633, 1.31632, 1.08154
Dipole moment mu (Debye): 1.7399
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1190.8398
Zero-point vibrational energy (Hartree): 0.170405
Internal energy at 0 K (Hartree): -403.057078
Internal energy at 298.15 K (Hartree): -403.048623
Enthalpy at 298.15 K (Hartree): -403.047679
Free energy at 298.15 K (Hartree): -403.090046
Heat capacity at 298.15 K (cal/mol K): 32.839
Atomization energy at 0 K (kcal/mol): -1868.866756579
Atomization energy at 298.15 K (kcal/mol): -1881.3366154271
Atomization enthalpy at 298.15 K (kcal/mol): -1892.59851945
Atomization free energy at 298.15 K (kcal/mol): -1733.305987309