Molecule SMILES: CC1CC2COC2C1C
Rotational constants A, B, C (GHz): 2.77206, 1.43599, 1.13574
Dipole moment mu (Debye): 1.7376
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1180.7123
Zero-point vibrational energy (Hartree): 0.207334
Internal energy at 0 K (Hartree): -388.291243
Internal energy at 298.15 K (Hartree): -388.282493
Enthalpy at 298.15 K (Hartree): -388.281548
Free energy at 298.15 K (Hartree): -388.324694
Heat capacity at 298.15 K (cal/mol K): 34.233
Atomization energy at 0 K (kcal/mol): -2164.0689529941
Atomization energy at 298.15 K (kcal/mol): -2179.0199824281
Atomization enthalpy at 298.15 K (kcal/mol): -2192.060246957
Atomization free energy at 298.15 K (kcal/mol): -2009.0629348321