Molecule SMILES: CCc1c(cc([nH]1)O)N
Rotational constants A, B, C (GHz): 2.35202, 1.27483, 0.87506
Dipole moment mu (Debye): 1.0937
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.157
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1339.7694
Zero-point vibrational energy (Hartree): 0.158837
Internal energy at 0 K (Hartree): -419.239872
Internal energy at 298.15 K (Hartree): -419.229706
Enthalpy at 298.15 K (Hartree): -419.228762
Free energy at 298.15 K (Hartree): -419.275372
Heat capacity at 298.15 K (cal/mol K): 36.776
Atomization energy at 0 K (kcal/mol): -1834.967465381
Atomization energy at 298.15 K (kcal/mol): -1845.4744760771
Atomization enthalpy at 298.15 K (kcal/mol): -1856.1433840951
Atomization free energy at 298.15 K (kcal/mol): -1707.3729228661