Molecule SMILES: Cn1cncc1C2CC2
Rotational constants A, B, C (GHz): 2.95914, 1.38012, 1.00517
Dipole moment mu (Debye): 4.0036
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1196.0296
Zero-point vibrational energy (Hartree): 0.161309
Internal energy at 0 K (Hartree): -382.096098
Internal energy at 298.15 K (Hartree): -382.087661
Enthalpy at 298.15 K (Hartree): -382.086717
Free energy at 298.15 K (Hartree): -382.129862
Heat capacity at 298.15 K (cal/mol K): 31.141
Atomization energy at 0 K (kcal/mol): -1881.423839178
Atomization energy at 298.15 K (kcal/mol): -1893.0164404441
Atomization enthalpy at 298.15 K (kcal/mol): -1903.685348462
Atomization free energy at 298.15 K (kcal/mol): -1752.995964711