Molecule SMILES: Cc1c(oc(n1)OC)C
Rotational constants A, B, C (GHz): 3.21095, 1.1831, 0.87877
Dipole moment mu (Debye): 0.4131
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1332.3273
Zero-point vibrational energy (Hartree): 0.146525
Internal energy at 0 K (Hartree): -439.132977
Internal energy at 298.15 K (Hartree): -439.123531
Enthalpy at 298.15 K (Hartree): -439.122587
Free energy at 298.15 K (Hartree): -439.167363
Heat capacity at 298.15 K (cal/mol K): 33.222
Atomization energy at 0 K (kcal/mol): -1780.160829321
Atomization energy at 298.15 K (kcal/mol): -1790.231093753
Atomization enthalpy at 298.15 K (kcal/mol): -1800.307005766
Atomization free energy at 298.15 K (kcal/mol): -1658.6048059131