Molecule SMILES: Cc1c(occ1N)C
Rotational constants A, B, C (GHz): 3.25914, 1.95546, 1.24328
Dipole moment mu (Debye): 1.5514
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 970.6225
Zero-point vibrational energy (Hartree): 0.14177
Internal energy at 0 K (Hartree): -363.899495
Internal energy at 298.15 K (Hartree): -363.890877
Enthalpy at 298.15 K (Hartree): -363.889933
Free energy at 298.15 K (Hartree): -363.932416
Heat capacity at 298.15 K (cal/mol K): 31.253
Atomization energy at 0 K (kcal/mol): -1674.1726766941
Atomization energy at 298.15 K (kcal/mol): -1683.873965834
Atomization enthalpy at 298.15 K (kcal/mol): -1693.357509351
Atomization free energy at 298.15 K (kcal/mol): -1561.0804946781