Molecule SMILES: CCC12CCC1(O)C2C
Rotational constants A, B, C (GHz): 2.07961, 1.4578, 1.12777
Dipole moment mu (Debye): 1.0503
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1246.504
Zero-point vibrational energy (Hartree): 0.204302
Internal energy at 0 K (Hartree): -388.270562
Internal energy at 298.15 K (Hartree): -388.260482
Enthalpy at 298.15 K (Hartree): -388.259538
Free energy at 298.15 K (Hartree): -388.305152
Heat capacity at 298.15 K (cal/mol K): 38.167
Atomization energy at 0 K (kcal/mol): -2151.091439365
Atomization energy at 298.15 K (kcal/mol): -2165.2078818291
Atomization enthalpy at 298.15 K (kcal/mol): -2178.248773867
Atomization free energy at 298.15 K (kcal/mol): -1996.8001539541