Molecule SMILES: CC1C2CC2CC1(C)O
Rotational constants A, B, C (GHz): 2.19341, 1.63568, 1.29081
Dipole moment mu (Debye): 1.1282
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1127.0466
Zero-point vibrational energy (Hartree): 0.205865
Internal energy at 0 K (Hartree): -388.295628
Internal energy at 298.15 K (Hartree): -388.286507
Enthalpy at 298.15 K (Hartree): -388.285563
Free energy at 298.15 K (Hartree): -388.328479
Heat capacity at 298.15 K (cal/mol K): 36.962
Atomization energy at 0 K (kcal/mol): -2166.8205799591
Atomization energy at 298.15 K (kcal/mol): -2181.5388035541
Atomization enthalpy at 298.15 K (kcal/mol): -2194.579695592
Atomization free energy at 298.15 K (kcal/mol): -2011.4380563971