Molecule SMILES: c1c2c([nH]n1)COC2
Rotational constants A, B, C (GHz): 5.07225, 1.98819, 1.45443
Dipole moment mu (Debye): 1.411
Isotropic polarizability alpha (Bohr^3): 62.88
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 800.2056
Zero-point vibrational energy (Hartree): 0.111128
Internal energy at 0 K (Hartree): -378.724443
Internal energy at 298.15 K (Hartree): -378.71831
Enthalpy at 298.15 K (Hartree): -378.717365
Free energy at 298.15 K (Hartree): -378.755019
Heat capacity at 298.15 K (cal/mol K): 22.74
Atomization energy at 0 K (kcal/mol): -1416.0644197961
Atomization energy at 298.15 K (kcal/mol): -1424.65878306
Atomization enthalpy at 298.15 K (kcal/mol): -1432.362711053
Atomization free energy at 298.15 K (kcal/mol): -1321.249064914