Molecule SMILES: COc1c[nH]c(c1O)N
Rotational constants A, B, C (GHz): 3.25803, 1.2232, 0.89862
Dipole moment mu (Debye): 1.5538
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.1805
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1259.6753
Zero-point vibrational energy (Hartree): 0.135349
Internal energy at 0 K (Hartree): -455.151214
Internal energy at 298.15 K (Hartree): -455.141332
Enthalpy at 298.15 K (Hartree): -455.140388
Free energy at 298.15 K (Hartree): -455.186595
Heat capacity at 298.15 K (cal/mol K): 34.925
Atomization energy at 0 K (kcal/mol): -1643.00053961
Atomization energy at 298.15 K (kcal/mol): -1651.908029865
Atomization enthalpy at 298.15 K (kcal/mol): -1661.390945873
Atomization free energy at 298.15 K (kcal/mol): -1528.4462616241