Molecule SMILES: COc1c(onc1O)N
Rotational constants A, B, C (GHz): 2.09871, 1.80593, 1.01548
Dipole moment mu (Debye): 2.1053
Isotropic polarizability alpha (Bohr^3): 65.33
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1115.8893
Zero-point vibrational energy (Hartree): 0.111941
Internal energy at 0 K (Hartree): -491.058006
Internal energy at 298.15 K (Hartree): -491.049227
Enthalpy at 298.15 K (Hartree): -491.048282
Free energy at 298.15 K (Hartree): -491.091612
Heat capacity at 298.15 K (cal/mol K): 31.743
Atomization energy at 0 K (kcal/mol): -1448.178447889
Atomization energy at 298.15 K (kcal/mol): -1456.000347574
Atomization enthalpy at 298.15 K (kcal/mol): -1464.296644063
Atomization free energy at 298.15 K (kcal/mol): -1345.625279528