Molecule SMILES: Cc1cnn(c1)C2CC2
Rotational constants A, B, C (GHz): 4.15961, 1.03804, 0.89494
Dipole moment mu (Debye): 2.255
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1347.7501
Zero-point vibrational energy (Hartree): 0.160432
Internal energy at 0 K (Hartree): -382.078965
Internal energy at 298.15 K (Hartree): -382.070394
Enthalpy at 298.15 K (Hartree): -382.06945
Free energy at 298.15 K (Hartree): -382.113684
Heat capacity at 298.15 K (cal/mol K): 31.497
Atomization energy at 0 K (kcal/mol): -1870.672727481
Atomization energy at 298.15 K (kcal/mol): -1882.181242541
Atomization enthalpy at 298.15 K (kcal/mol): -1892.850150559
Atomization free energy at 298.15 K (kcal/mol): -1742.844124109