Molecule SMILES: COc1c(c[nH]c1N)O
Rotational constants A, B, C (GHz): 2.01726, 1.80271, 1.00943
Dipole moment mu (Debye): 1.9093
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.1732
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1153.2366
Zero-point vibrational energy (Hartree): 0.135548
Internal energy at 0 K (Hartree): -455.148104
Internal energy at 298.15 K (Hartree): -455.138449
Enthalpy at 298.15 K (Hartree): -455.137505
Free energy at 298.15 K (Hartree): -455.182529
Heat capacity at 298.15 K (cal/mol K): 34.755
Atomization energy at 0 K (kcal/mol): -1641.04898662
Atomization energy at 298.15 K (kcal/mol): -1650.098921418
Atomization enthalpy at 298.15 K (kcal/mol): -1659.581837426
Atomization free energy at 298.15 K (kcal/mol): -1525.89481003