Molecule SMILES: CCn1cc(nn1)C
Rotational constants A, B, C (GHz): 5.48611, 1.29151, 1.14468
Dipole moment mu (Debye): 4.2928
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1089.7977
Zero-point vibrational energy (Hartree): 0.142596
Internal energy at 0 K (Hartree): -360.058023
Internal energy at 298.15 K (Hartree): -360.049739
Enthalpy at 298.15 K (Hartree): -360.048795
Free energy at 298.15 K (Hartree): -360.092186
Heat capacity at 298.15 K (cal/mol K): 28.778
Atomization energy at 0 K (kcal/mol): -1612.775313607
Atomization energy at 298.15 K (kcal/mol): -1622.685563244
Atomization enthalpy at 298.15 K (kcal/mol): -1632.169106761
Atomization free energy at 298.15 K (kcal/mol): -1500.102307603