Molecule SMILES: COC1C2CCCC12O
Rotational constants A, B, C (GHz): 2.22633, 1.51109, 1.19161
Dipole moment mu (Debye): 1.0809
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1159.2045
Zero-point vibrational energy (Hartree): 0.182534
Internal energy at 0 K (Hartree): -424.210529
Internal energy at 298.15 K (Hartree): -424.201447
Enthalpy at 298.15 K (Hartree): -424.200502
Free energy at 298.15 K (Hartree): -424.244054
Heat capacity at 298.15 K (cal/mol K): 34.577
Atomization energy at 0 K (kcal/mol): -1977.0869587191
Atomization energy at 298.15 K (kcal/mol): -1990.051922168
Atomization enthalpy at 298.15 K (kcal/mol): -2001.906194687
Atomization free energy at 298.15 K (kcal/mol): -1835.2423143231