Molecule SMILES: CCC12CCC1(C)O2
Rotational constants A, B, C (GHz): 3.35675, 1.64793, 1.33134
Dipole moment mu (Debye): 1.766
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1026.7142
Zero-point vibrational energy (Hartree): 0.175449
Internal energy at 0 K (Hartree): -348.988411
Internal energy at 298.15 K (Hartree): -348.979739
Enthalpy at 298.15 K (Hartree): -348.978795
Free energy at 298.15 K (Hartree): -349.021346
Heat capacity at 298.15 K (cal/mol K): 32.529
Atomization energy at 0 K (kcal/mol): -1878.229818368
Atomization energy at 298.15 K (kcal/mol): -1890.5635077631
Atomization enthalpy at 298.15 K (kcal/mol): -1901.826039295
Atomization free energy at 298.15 K (kcal/mol): -1745.3980857391