Molecule SMILES: COC1CC2CC12
Rotational constants A, B, C (GHz): 6.06086, 1.95939, 1.75963
Dipole moment mu (Debye): 1.0901
Isotropic polarizability alpha (Bohr^3): 64.25
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 773.7766
Zero-point vibrational energy (Hartree): 0.148655
Internal energy at 0 K (Hartree): -309.676719
Internal energy at 298.15 K (Hartree): -309.66985
Enthalpy at 298.15 K (Hartree): -309.668906
Free energy at 298.15 K (Hartree): -309.707505
Heat capacity at 298.15 K (cal/mol K): 25.669
Atomization energy at 0 K (kcal/mol): -1586.830954002
Atomization energy at 298.15 K (kcal/mol): -1597.629756383
Atomization enthalpy at 298.15 K (kcal/mol): -1607.113927409
Atomization free energy at 298.15 K (kcal/mol): -1475.148784709