Molecule SMILES: CC1(O)C2(C)CCC12C
Rotational constants A, B, C (GHz): 1.79551, 1.58973, 1.58636
Dipole moment mu (Debye): 1.1591
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1129.5704
Zero-point vibrational energy (Hartree): 0.203342
Internal energy at 0 K (Hartree): -388.274553
Internal energy at 298.15 K (Hartree): -388.264393
Enthalpy at 298.15 K (Hartree): -388.263448
Free energy at 298.15 K (Hartree): -388.308322
Heat capacity at 298.15 K (cal/mol K): 39.356
Atomization energy at 0 K (kcal/mol): -2153.5958277841
Atomization energy at 298.15 K (kcal/mol): -2167.662069528
Atomization enthalpy at 298.15 K (kcal/mol): -2180.702334057
Atomization free energy at 298.15 K (kcal/mol): -1998.789357484