Molecule SMILES: c1coc(c1O)C2CC2
Rotational constants A, B, C (GHz): 2.99443, 1.33132, 0.99415
Dipole moment mu (Debye): 1.4764
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.1879
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1185.6894
Zero-point vibrational energy (Hartree): 0.136058
Internal energy at 0 K (Hartree): -421.83585
Internal energy at 298.15 K (Hartree): -421.827507
Enthalpy at 298.15 K (Hartree): -421.826562
Free energy at 298.15 K (Hartree): -421.869535
Heat capacity at 298.15 K (cal/mol K): 30.946
Atomization energy at 0 K (kcal/mol): -1742.657753936
Atomization energy at 298.15 K (kcal/mol): -1752.5322355601
Atomization enthalpy at 298.15 K (kcal/mol): -1762.0145240591
Atomization free energy at 298.15 K (kcal/mol): -1627.655434524