Molecule SMILES: CC1CC11CCC1(C)O
Rotational constants A, B, C (GHz): 2.47811, 1.26435, 1.19676
Dipole moment mu (Debye): 1.3396
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1232.2111
Zero-point vibrational energy (Hartree): 0.203798
Internal energy at 0 K (Hartree): -388.276508
Internal energy at 298.15 K (Hartree): -388.266579
Enthalpy at 298.15 K (Hartree): -388.265635
Free energy at 298.15 K (Hartree): -388.310583
Heat capacity at 298.15 K (cal/mol K): 38.461
Atomization energy at 0 K (kcal/mol): -2154.822607879
Atomization energy at 298.15 K (kcal/mol): -2169.0338042021
Atomization enthalpy at 298.15 K (kcal/mol): -2182.07469624
Atomization free energy at 298.15 K (kcal/mol): -2000.2081553331