Molecule SMILES: CCC1C2CCC12O
Rotational constants A, B, C (GHz): 3.30044, 1.53564, 1.28807
Dipole moment mu (Debye): 1.2496
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1045.5245
Zero-point vibrational energy (Hartree): 0.176585
Internal energy at 0 K (Hartree): -348.975678
Internal energy at 298.15 K (Hartree): -348.967206
Enthalpy at 298.15 K (Hartree): -348.966262
Free energy at 298.15 K (Hartree): -349.008482
Heat capacity at 298.15 K (cal/mol K): 32.254
Atomization energy at 0 K (kcal/mol): -1870.2397462711
Atomization energy at 298.15 K (kcal/mol): -1882.698937466
Atomization enthalpy at 298.15 K (kcal/mol): -1893.961468998
Atomization free energy at 298.15 K (kcal/mol): -1737.3258099631