Molecule SMILES: CC1(C)CC2CCC12O
Rotational constants A, B, C (GHz): 2.31416, 1.5369, 1.38544
Dipole moment mu (Debye): 1.2323
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1117.7566
Zero-point vibrational energy (Hartree): 0.204659
Internal energy at 0 K (Hartree): -388.273843
Internal energy at 298.15 K (Hartree): -388.264464
Enthalpy at 298.15 K (Hartree): -388.26352
Free energy at 298.15 K (Hartree): -388.307336
Heat capacity at 298.15 K (cal/mol K): 37.376
Atomization energy at 0 K (kcal/mol): -2153.1502963941
Atomization energy at 298.15 K (kcal/mol): -2167.7066226671
Atomization enthalpy at 298.15 K (kcal/mol): -2180.747514705
Atomization free energy at 298.15 K (kcal/mol): -1998.1706336101