Molecule SMILES: CC12CCC1(C)O2
Rotational constants A, B, C (GHz): 3.51746, 2.94597, 2.07811
Dipole moment mu (Debye): 1.8352
Isotropic polarizability alpha (Bohr^3): 64.63
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0953
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 712.6813
Zero-point vibrational energy (Hartree): 0.14687
Internal energy at 0 K (Hartree): -309.700336
Internal energy at 298.15 K (Hartree): -309.693007
Enthalpy at 298.15 K (Hartree): -309.692063
Free energy at 298.15 K (Hartree): -309.731059
Heat capacity at 298.15 K (cal/mol K): 27.702
Atomization energy at 0 K (kcal/mol): -1601.650834055
Atomization energy at 298.15 K (kcal/mol): -1612.1609822961
Atomization enthalpy at 298.15 K (kcal/mol): -1621.645153322
Atomization free energy at 298.15 K (kcal/mol): -1489.9291316951