Molecule SMILES: CCC1C2COC12
Rotational constants A, B, C (GHz): 5.57144, 1.87779, 1.80665
Dipole moment mu (Debye): 1.5961
Isotropic polarizability alpha (Bohr^3): 63.72
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 785.392
Zero-point vibrational energy (Hartree): 0.1487
Internal energy at 0 K (Hartree): -309.673226
Internal energy at 298.15 K (Hartree): -309.666359
Enthalpy at 298.15 K (Hartree): -309.665415
Free energy at 298.15 K (Hartree): -309.7042
Heat capacity at 298.15 K (cal/mol K): 25.642
Atomization energy at 0 K (kcal/mol): -1584.639065065
Atomization energy at 298.15 K (kcal/mol): -1595.4391224641
Atomization enthalpy at 298.15 K (kcal/mol): -1604.92329349
Atomization free energy at 298.15 K (kcal/mol): -1473.0748674641