Molecule SMILES: CCC12CC1OCC2
Rotational constants A, B, C (GHz): 4.14612, 1.52132, 1.32913
Dipole moment mu (Debye): 1.4673
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1007.1539
Zero-point vibrational energy (Hartree): 0.178104
Internal energy at 0 K (Hartree): -348.999415
Internal energy at 298.15 K (Hartree): -348.991593
Enthalpy at 298.15 K (Hartree): -348.990649
Free energy at 298.15 K (Hartree): -349.031413
Heat capacity at 298.15 K (cal/mol K): 30.234
Atomization energy at 0 K (kcal/mol): -1885.1349274041
Atomization energy at 298.15 K (kcal/mol): -1898.0019994491
Atomization enthalpy at 298.15 K (kcal/mol): -1909.264530981
Atomization free energy at 298.15 K (kcal/mol): -1751.715218842