Molecule SMILES: c1c[nH]c(c1N)C2CC2
Rotational constants A, B, C (GHz): 2.838, 1.40049, 0.9905
Dipole moment mu (Debye): 1.8675
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.1695
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1203.2656
Zero-point vibrational energy (Hartree): 0.161349
Internal energy at 0 K (Hartree): -382.087853
Internal energy at 298.15 K (Hartree): -382.079224
Enthalpy at 298.15 K (Hartree): -382.078279
Free energy at 298.15 K (Hartree): -382.121406
Heat capacity at 298.15 K (cal/mol K): 33.192
Atomization energy at 0 K (kcal/mol): -1876.250027473
Atomization energy at 298.15 K (kcal/mol): -1887.722147011
Atomization enthalpy at 298.15 K (kcal/mol): -1898.39042752
Atomization free energy at 298.15 K (kcal/mol): -1747.689748607