Molecule SMILES: Cc1c(ccn1C)O
Rotational constants A, B, C (GHz): 3.298, 2.01219, 1.26956
Dipole moment mu (Debye): 1.5699
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.1756
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 946.7891
Zero-point vibrational energy (Hartree): 0.141495
Internal energy at 0 K (Hartree): -363.897709
Internal energy at 298.15 K (Hartree): -363.888925
Enthalpy at 298.15 K (Hartree): -363.88798
Free energy at 298.15 K (Hartree): -363.931155
Heat capacity at 298.15 K (cal/mol K): 31.174
Atomization energy at 0 K (kcal/mol): -1673.05194562
Atomization energy at 298.15 K (kcal/mol): -1682.649068266
Atomization enthalpy at 298.15 K (kcal/mol): -1692.131984274
Atomization free energy at 298.15 K (kcal/mol): -1560.289205829