Molecule SMILES: CCC1C2CC1(O)C2O
Rotational constants A, B, C (GHz): 2.34124, 1.23248, 1.08337
Dipole moment mu (Debye): 1.5057
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1261.4461
Zero-point vibrational energy (Hartree): 0.181407
Internal energy at 0 K (Hartree): -424.175028
Internal energy at 298.15 K (Hartree): -424.165619
Enthalpy at 298.15 K (Hartree): -424.164674
Free energy at 298.15 K (Hartree): -424.209007
Heat capacity at 298.15 K (cal/mol K): 36.081
Atomization energy at 0 K (kcal/mol): -1954.8097617101
Atomization energy at 298.15 K (kcal/mol): -1967.5695297161
Atomization enthalpy at 298.15 K (kcal/mol): -1979.423802235
Atomization free energy at 298.15 K (kcal/mol): -1813.2500064001