Molecule SMILES: CCC1C2COC12CC
Rotational constants A, B, C (GHz): 2.53316, 1.16502, 0.97055
Dipole moment mu (Debye): 1.4261
Isotropic polarizability alpha (Bohr^3): 86.11
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1377.0322
Zero-point vibrational energy (Hartree): 0.204749
Internal energy at 0 K (Hartree): -388.260668
Internal energy at 298.15 K (Hartree): -388.25084
Enthalpy at 298.15 K (Hartree): -388.249896
Free energy at 298.15 K (Hartree): -388.29565
Heat capacity at 298.15 K (cal/mol K): 36.634
Atomization energy at 0 K (kcal/mol): -2144.8828653191
Atomization energy at 298.15 K (kcal/mol): -2159.1574400511
Atomization enthalpy at 298.15 K (kcal/mol): -2172.198332089
Atomization free energy at 298.15 K (kcal/mol): -1990.8375634361