Molecule SMILES: COCC12CC1CCO2
Rotational constants A, B, C (GHz): 3.99078, 0.99248, 0.91542
Dipole moment mu (Debye): 0.6641
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1373.9174
Zero-point vibrational energy (Hartree): 0.182515
Internal energy at 0 K (Hartree): -424.203657
Internal energy at 298.15 K (Hartree): -424.194669
Enthalpy at 298.15 K (Hartree): -424.193725
Free energy at 298.15 K (Hartree): -424.237781
Heat capacity at 298.15 K (cal/mol K): 33.433
Atomization energy at 0 K (kcal/mol): -1972.7747168711
Atomization energy at 298.15 K (kcal/mol): -1985.7986661661
Atomization enthalpy at 298.15 K (kcal/mol): -1997.653566194
Atomization free energy at 298.15 K (kcal/mol): -1831.305950366