Molecule SMILES: c1c(non1)OC2CC2
Rotational constants A, B, C (GHz): 5.61469, 0.96693, 0.8726
Dipole moment mu (Debye): 3.4069
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1282.479
Zero-point vibrational energy (Hartree): 0.112411
Internal energy at 0 K (Hartree): -453.875422
Internal energy at 298.15 K (Hartree): -453.867976
Enthalpy at 298.15 K (Hartree): -453.867032
Free energy at 298.15 K (Hartree): -453.908423
Heat capacity at 298.15 K (cal/mol K): 27.328
Atomization energy at 0 K (kcal/mol): -1470.2811973961
Atomization energy at 298.15 K (kcal/mol): -1478.9401940871
Atomization enthalpy at 298.15 K (kcal/mol): -1487.2371180851
Atomization free energy at 298.15 K (kcal/mol): -1367.604409762