Molecule SMILES: Cc1c(cno1)COC
Rotational constants A, B, C (GHz): 3.15863, 1.01777, 0.80556
Dipole moment mu (Debye): 3.9748
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1425.7486
Zero-point vibrational energy (Hartree): 0.146302
Internal energy at 0 K (Hartree): -439.074842
Internal energy at 298.15 K (Hartree): -439.065511
Enthalpy at 298.15 K (Hartree): -439.064567
Free energy at 298.15 K (Hartree): -439.110693
Heat capacity at 298.15 K (cal/mol K): 32.158
Atomization energy at 0 K (kcal/mol): -1743.6805936061
Atomization energy at 298.15 K (kcal/mol): -1753.8230215731
Atomization enthalpy at 298.15 K (kcal/mol): -1763.898933586
Atomization free energy at 298.15 K (kcal/mol): -1623.0438708831