Molecule SMILES: CC1CC2CCC12CO
Rotational constants A, B, C (GHz): 2.02806, 1.58546, 1.18425
Dipole moment mu (Debye): 1.4084
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1190.7244
Zero-point vibrational energy (Hartree): 0.205483
Internal energy at 0 K (Hartree): -388.264917
Internal energy at 298.15 K (Hartree): -388.255416
Enthalpy at 298.15 K (Hartree): -388.254472
Free energy at 298.15 K (Hartree): -388.299284
Heat capacity at 298.15 K (cal/mol K): 36.273
Atomization energy at 0 K (kcal/mol): -2147.5491510601
Atomization energy at 298.15 K (kcal/mol): -2162.0289212351
Atomization enthalpy at 298.15 K (kcal/mol): -2175.069813273
Atomization free energy at 298.15 K (kcal/mol): -1993.1179311421