Molecule SMILES: Cc1cc(oc1NC)C
Rotational constants A, B, C (GHz): 2.16743, 1.43551, 0.89578
Dipole moment mu (Debye): 1.1198
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.1702
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1349.1889
Zero-point vibrational energy (Hartree): 0.16988
Internal energy at 0 K (Hartree): -403.185531
Internal energy at 298.15 K (Hartree): -403.175501
Enthalpy at 298.15 K (Hartree): -403.174557
Free energy at 298.15 K (Hartree): -403.220822
Heat capacity at 298.15 K (cal/mol K): 35.78
Atomization energy at 0 K (kcal/mol): -1949.4721701561
Atomization energy at 298.15 K (kcal/mol): -1960.9537023291
Atomization enthalpy at 298.15 K (kcal/mol): -1972.215606352
Atomization free energy at 298.15 K (kcal/mol): -1815.369104293