Molecule SMILES: CCn1c(ccn1)C
Rotational constants A, B, C (GHz): 3.04836, 1.98096, 1.32803
Dipole moment mu (Debye): 2.5768
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 964.9559
Zero-point vibrational energy (Hartree): 0.154982
Internal energy at 0 K (Hartree): -344.019775
Internal energy at 298.15 K (Hartree): -344.011585
Enthalpy at 298.15 K (Hartree): -344.010641
Free energy at 298.15 K (Hartree): -344.053018
Heat capacity at 298.15 K (cal/mol K): 29.533
Atomization energy at 0 K (kcal/mol): -1737.378520719
Atomization energy at 298.15 K (kcal/mol): -1748.236936455
Atomization enthalpy at 298.15 K (kcal/mol): -1758.313475977
Atomization free energy at 298.15 K (kcal/mol): -1617.750832468