Molecule SMILES: Cc1nccn1C2CC2
Rotational constants A, B, C (GHz): 3.00273, 1.35992, 1.01833
Dipole moment mu (Debye): 3.7894
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1197.1818
Zero-point vibrational energy (Hartree): 0.1608
Internal energy at 0 K (Hartree): -382.096804
Internal energy at 298.15 K (Hartree): -382.088484
Enthalpy at 298.15 K (Hartree): -382.08754
Free energy at 298.15 K (Hartree): -382.130506
Heat capacity at 298.15 K (cal/mol K): 31.421
Atomization energy at 0 K (kcal/mol): -1881.866860532
Atomization energy at 298.15 K (kcal/mol): -1893.532880351
Atomization enthalpy at 298.15 K (kcal/mol): -1904.201788369
Atomization free energy at 298.15 K (kcal/mol): -1753.4000805071