Molecule SMILES: CCc1c(c(c[nH]1)O)N
Rotational constants A, B, C (GHz): 2.94378, 1.18988, 0.90745
Dipole moment mu (Debye): 3.2776
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.1769
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1306.8807
Zero-point vibrational energy (Hartree): 0.159946
Internal energy at 0 K (Hartree): -419.238888
Internal energy at 298.15 K (Hartree): -419.229273
Enthalpy at 298.15 K (Hartree): -419.228328
Free energy at 298.15 K (Hartree): -419.273497
Heat capacity at 298.15 K (cal/mol K): 35.714
Atomization energy at 0 K (kcal/mol): -1834.349996525
Atomization energy at 298.15 K (kcal/mol): -1845.20276468
Atomization enthalpy at 298.15 K (kcal/mol): -1855.871045189
Atomization free energy at 298.15 K (kcal/mol): -1706.1963434911