Molecule SMILES: CCC1CC2OC2C1C
Rotational constants A, B, C (GHz): 2.7046, 1.25938, 0.98508
Dipole moment mu (Debye): 1.8073
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1302.3556
Zero-point vibrational energy (Hartree): 0.206383
Internal energy at 0 K (Hartree): -388.29111
Internal energy at 298.15 K (Hartree): -388.281966
Enthalpy at 298.15 K (Hartree): -388.281022
Free energy at 298.15 K (Hartree): -388.325062
Heat capacity at 298.15 K (cal/mol K): 35.318
Atomization energy at 0 K (kcal/mol): -2163.9854942971
Atomization energy at 298.15 K (kcal/mol): -2178.6892851851
Atomization enthalpy at 298.15 K (kcal/mol): -2191.730177223
Atomization free energy at 298.15 K (kcal/mol): -2009.2938581441