Molecule SMILES: COC1CCC2CC12O
Rotational constants A, B, C (GHz): 2.43899, 1.45225, 1.08492
Dipole moment mu (Debye): 1.4392
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1196.0805
Zero-point vibrational energy (Hartree): 0.182463
Internal energy at 0 K (Hartree): -424.214324
Internal energy at 298.15 K (Hartree): -424.205337
Enthalpy at 298.15 K (Hartree): -424.204393
Free energy at 298.15 K (Hartree): -424.247824
Heat capacity at 298.15 K (cal/mol K): 34.585
Atomization energy at 0 K (kcal/mol): -1979.468355374
Atomization energy at 298.15 K (kcal/mol): -1992.4929321781
Atomization enthalpy at 298.15 K (kcal/mol): -2004.347832206
Atomization free energy at 298.15 K (kcal/mol): -1837.608023253