Molecule SMILES: CCc1cc(oc1)NC
Rotational constants A, B, C (GHz): 4.61838, 0.84789, 0.77279
Dipole moment mu (Debye): 1.4314
Isotropic polarizability alpha (Bohr^3): 84.78
HOMO energy (Hartree): -0.1754
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1557.219
Zero-point vibrational energy (Hartree): 0.170874
Internal energy at 0 K (Hartree): -403.177017
Internal energy at 298.15 K (Hartree): -403.167366
Enthalpy at 298.15 K (Hartree): -403.166422
Free energy at 298.15 K (Hartree): -403.212367
Heat capacity at 298.15 K (cal/mol K): 34.864
Atomization energy at 0 K (kcal/mol): -1944.12955853
Atomization energy at 298.15 K (kcal/mol): -1955.848916614
Atomization enthalpy at 298.15 K (kcal/mol): -1967.110820637
Atomization free energy at 298.15 K (kcal/mol): -1810.063515698