Molecule SMILES: CCC1CC(O)CC1O
Rotational constants A, B, C (GHz): 2.52266, 1.17495, 1.02576
Dipole moment mu (Debye): 2.432
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1315.0881
Zero-point vibrational energy (Hartree): 0.206618
Internal energy at 0 K (Hartree): -425.445494
Internal energy at 298.15 K (Hartree): -425.436053
Enthalpy at 298.15 K (Hartree): -425.435108
Free energy at 298.15 K (Hartree): -425.479679
Heat capacity at 298.15 K (cal/mol K): 36.756
Atomization energy at 0 K (kcal/mol): -2124.1869909901
Atomization energy at 298.15 K (kcal/mol): -2138.7037841961
Atomization enthalpy at 298.15 K (kcal/mol): -2151.7440487251
Atomization free energy at 298.15 K (kcal/mol): -1969.385540762