Molecule SMILES: CCc1c(oc(n1)O)C
Rotational constants A, B, C (GHz): 2.37054, 1.33728, 0.90586
Dipole moment mu (Debye): 2.8909
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1300.6625
Zero-point vibrational energy (Hartree): 0.14684
Internal energy at 0 K (Hartree): -439.139524
Internal energy at 298.15 K (Hartree): -439.130275
Enthalpy at 298.15 K (Hartree): -439.129331
Free energy at 298.15 K (Hartree): -439.173827
Heat capacity at 298.15 K (cal/mol K): 33.452
Atomization energy at 0 K (kcal/mol): -1784.2691307441
Atomization energy at 298.15 K (kcal/mol): -1794.463014449
Atomization enthalpy at 298.15 K (kcal/mol): -1804.538926462
Atomization free energy at 298.15 K (kcal/mol): -1662.6610240891