Molecule SMILES: CCc1c(onn1)OC
Rotational constants A, B, C (GHz): 2.49687, 1.32858, 0.92325
Dipole moment mu (Debye): 3.8105
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1276.5733
Zero-point vibrational energy (Hartree): 0.133895
Internal energy at 0 K (Hartree): -455.123599
Internal energy at 298.15 K (Hartree): -455.11428
Enthalpy at 298.15 K (Hartree): -455.113335
Free energy at 298.15 K (Hartree): -455.158777
Heat capacity at 298.15 K (cal/mol K): 32.278
Atomization energy at 0 K (kcal/mol): -1625.6718785751
Atomization energy at 298.15 K (kcal/mol): -1634.932656397
Atomization enthalpy at 298.15 K (kcal/mol): -1644.4149448961
Atomization free energy at 298.15 K (kcal/mol): -1510.990216262