Molecule SMILES: Cc1cc(oc1CO)N
Rotational constants A, B, C (GHz): 2.27771, 1.34242, 0.89484
Dipole moment mu (Debye): 2.5665
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.1841
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1301.2178
Zero-point vibrational energy (Hartree): 0.146957
Internal energy at 0 K (Hartree): -439.113657
Internal energy at 298.15 K (Hartree): -439.104024
Enthalpy at 298.15 K (Hartree): -439.10308
Free energy at 298.15 K (Hartree): -439.14853
Heat capacity at 298.15 K (cal/mol K): 34.772
Atomization energy at 0 K (kcal/mol): -1768.0373554411
Atomization energy at 298.15 K (kcal/mol): -1777.99027569
Atomization enthalpy at 298.15 K (kcal/mol): -1788.066187703
Atomization free energy at 298.15 K (kcal/mol): -1646.786928916