Molecule SMILES: CCCn1c(ccn1)C
Rotational constants A, B, C (GHz): 2.98472, 1.07682, 0.85039
Dipole moment mu (Debye): 2.5733
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1428.6714
Zero-point vibrational energy (Hartree): 0.183376
Internal energy at 0 K (Hartree): -383.308484
Internal energy at 298.15 K (Hartree): -383.298937
Enthalpy at 298.15 K (Hartree): -383.297993
Free energy at 298.15 K (Hartree): -383.343856
Heat capacity at 298.15 K (cal/mol K): 34.435
Atomization energy at 0 K (kcal/mol): -2014.355345738
Atomization energy at 298.15 K (kcal/mol): -2027.0285175021
Atomization enthalpy at 298.15 K (kcal/mol): -2038.88341753
Atomization free energy at 298.15 K (kcal/mol): -1873.5655439711