Molecule SMILES: Cc1c(oc(n1)OC)N
Rotational constants A, B, C (GHz): 3.29437, 1.20063, 0.89406
Dipole moment mu (Debye): 3.7194
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1287.7561
Zero-point vibrational energy (Hartree): 0.135366
Internal energy at 0 K (Hartree): -455.17423
Internal energy at 298.15 K (Hartree): -455.164951
Enthalpy at 298.15 K (Hartree): -455.164007
Free energy at 298.15 K (Hartree): -455.208441
Heat capacity at 298.15 K (cal/mol K): 33.03
Atomization energy at 0 K (kcal/mol): -1657.4432867541
Atomization energy at 298.15 K (kcal/mol): -1666.729164936
Atomization enthalpy at 298.15 K (kcal/mol): -1676.212080944
Atomization free energy at 298.15 K (kcal/mol): -1542.1548232381