Molecule SMILES: CCC1C(C)CC1(C)O
Rotational constants A, B, C (GHz): 1.96786, 1.31857, 1.03315
Dipole moment mu (Debye): 1.2382
Isotropic polarizability alpha (Bohr^3): 88.57
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1355.1862
Zero-point vibrational energy (Hartree): 0.226991
Internal energy at 0 K (Hartree): -389.493975
Internal energy at 298.15 K (Hartree): -389.483271
Enthalpy at 298.15 K (Hartree): -389.482326
Free energy at 298.15 K (Hartree): -389.528788
Heat capacity at 298.15 K (cal/mol K): 41.11
Atomization energy at 0 K (kcal/mol): -2290.942487668
Atomization energy at 298.15 K (kcal/mol): -2306.4444700041
Atomization enthalpy at 298.15 K (kcal/mol): -2320.670726543
Atomization free energy at 298.15 K (kcal/mol): -2123.4201749921