Molecule SMILES: Cc1c(non1)N2CC2
Rotational constants A, B, C (GHz): 2.95172, 1.4646, 1.03581
Dipole moment mu (Debye): 4.2179
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1122.8113
Zero-point vibrational energy (Hartree): 0.124212
Internal energy at 0 K (Hartree): -434.002922
Internal energy at 298.15 K (Hartree): -433.994926
Enthalpy at 298.15 K (Hartree): -433.993982
Free energy at 298.15 K (Hartree): -434.036109
Heat capacity at 298.15 K (cal/mol K): 28.975
Atomization energy at 0 K (kcal/mol): -1538.017656401
Atomization energy at 298.15 K (kcal/mol): -1547.220075886
Atomization enthalpy at 298.15 K (kcal/mol): -1556.109995889
Atomization free energy at 298.15 K (kcal/mol): -1428.720021308