Molecule SMILES: COc1c(cco1)N
Rotational constants A, B, C (GHz): 3.17896, 2.01877, 1.30773
Dipole moment mu (Debye): 0.505
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 915.9271
Zero-point vibrational energy (Hartree): 0.119133
Internal energy at 0 K (Hartree): -399.804863
Internal energy at 298.15 K (Hartree): -399.797002
Enthalpy at 298.15 K (Hartree): -399.796058
Free energy at 298.15 K (Hartree): -399.837319
Heat capacity at 298.15 K (cal/mol K): 28.336
Atomization energy at 0 K (kcal/mol): -1478.457012157
Atomization energy at 298.15 K (kcal/mol): -1486.8555926131
Atomization enthalpy at 298.15 K (kcal/mol): -1495.15314412
Atomization free energy at 298.15 K (kcal/mol): -1378.187976556