Molecule SMILES: CCC1CC(C)CC1O
Rotational constants A, B, C (GHz): 2.9574, 1.05096, 0.94777
Dipole moment mu (Debye): 1.2964
Isotropic polarizability alpha (Bohr^3): 88.39
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1421.9559
Zero-point vibrational energy (Hartree): 0.229268
Internal energy at 0 K (Hartree): -389.516543
Internal energy at 298.15 K (Hartree): -389.506307
Enthalpy at 298.15 K (Hartree): -389.505363
Free energy at 298.15 K (Hartree): -389.551991
Heat capacity at 298.15 K (cal/mol K): 38.887
Atomization energy at 0 K (kcal/mol): -2305.1041107801
Atomization energy at 298.15 K (kcal/mol): -2320.8997673281
Atomization enthalpy at 298.15 K (kcal/mol): -2335.126651376
Atomization free energy at 298.15 K (kcal/mol): -2137.9802663191