Molecule SMILES: CC1CC2(C1)OCC2C
Rotational constants A, B, C (GHz): 2.66506, 1.30344, 1.06153
Dipole moment mu (Debye): 1.5889
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1259.713
Zero-point vibrational energy (Hartree): 0.204968
Internal energy at 0 K (Hartree): -388.274379
Internal energy at 298.15 K (Hartree): -388.264961
Enthalpy at 298.15 K (Hartree): -388.264017
Free energy at 298.15 K (Hartree): -388.30892
Heat capacity at 298.15 K (cal/mol K): 35.938
Atomization energy at 0 K (kcal/mol): -2153.4866412181
Atomization energy at 298.15 K (kcal/mol): -2168.0184946401
Atomization enthalpy at 298.15 K (kcal/mol): -2181.059386678
Atomization free energy at 298.15 K (kcal/mol): -1999.1646078661