Molecule SMILES: CCC1(CC1)C1OC1C
Rotational constants A, B, C (GHz): 2.60603, 1.1593, 1.00492
Dipole moment mu (Debye): 1.8689
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3437
Electronic spatial extent r2 (Bohr^2): 1337.0624
Zero-point vibrational energy (Hartree): 0.204074
Internal energy at 0 K (Hartree): -388.265594
Internal energy at 298.15 K (Hartree): -388.255564
Enthalpy at 298.15 K (Hartree): -388.25462
Free energy at 298.15 K (Hartree): -388.300796
Heat capacity at 298.15 K (cal/mol K): 37.608
Atomization energy at 0 K (kcal/mol): -2147.9739746531
Atomization energy at 298.15 K (kcal/mol): -2162.1217925671
Atomization enthalpy at 298.15 K (kcal/mol): -2175.162684605
Atomization free energy at 298.15 K (kcal/mol): -1994.0667247501