Molecule SMILES: c1c(cn[nH]1)C2CCC2
Rotational constants A, B, C (GHz): 4.8623, 0.94292, 0.90213
Dipole moment mu (Debye): 2.2282
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1340.3593
Zero-point vibrational energy (Hartree): 0.162763
Internal energy at 0 K (Hartree): -382.081801
Internal energy at 298.15 K (Hartree): -382.074051
Enthalpy at 298.15 K (Hartree): -382.073107
Free energy at 298.15 K (Hartree): -382.114933
Heat capacity at 298.15 K (cal/mol K): 29.633
Atomization energy at 0 K (kcal/mol): -1872.452343005
Atomization energy at 298.15 K (kcal/mol): -1884.4760429541
Atomization enthalpy at 298.15 K (kcal/mol): -1895.144950972
Atomization free energy at 298.15 K (kcal/mol): -1743.6278828501