Molecule SMILES: CCc1cc(oc1C)N
Rotational constants A, B, C (GHz): 2.48387, 1.22955, 0.87486
Dipole moment mu (Debye): 1.3256
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.1735
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1375.9211
Zero-point vibrational energy (Hartree): 0.170294
Internal energy at 0 K (Hartree): -403.19315
Internal energy at 298.15 K (Hartree): -403.183275
Enthalpy at 298.15 K (Hartree): -403.182331
Free energy at 298.15 K (Hartree): -403.228153
Heat capacity at 298.15 K (cal/mol K): 36.056
Atomization energy at 0 K (kcal/mol): -1954.2531612271
Atomization energy at 298.15 K (kcal/mol): -1965.831957295
Atomization enthalpy at 298.15 K (kcal/mol): -1977.093861318
Atomization free energy at 298.15 K (kcal/mol): -1819.9693727721