Molecule SMILES: Cn1cc(cc1OC)N
Rotational constants A, B, C (GHz): 2.49947, 1.34723, 0.88651
Dipole moment mu (Debye): 1.3076
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.1598
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1311.5065
Zero-point vibrational energy (Hartree): 0.15905
Internal energy at 0 K (Hartree): -419.222042
Internal energy at 298.15 K (Hartree): -419.212122
Enthalpy at 298.15 K (Hartree): -419.211178
Free energy at 298.15 K (Hartree): -419.257147
Heat capacity at 298.15 K (cal/mol K): 35.492
Atomization energy at 0 K (kcal/mol): -1823.778979911
Atomization energy at 298.15 K (kcal/mol): -1834.4403578211
Atomization enthalpy at 298.15 K (kcal/mol): -1845.109265839
Atomization free energy at 298.15 K (kcal/mol): -1695.936571341