Molecule SMILES: CCC(C)C1OCC1C
Rotational constants A, B, C (GHz): 2.60435, 1.02425, 0.85317
Dipole moment mu (Debye): 1.6105
Isotropic polarizability alpha (Bohr^3): 89.11
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1516.9117
Zero-point vibrational energy (Hartree): 0.227699
Internal energy at 0 K (Hartree): -389.485513
Internal energy at 298.15 K (Hartree): -389.474796
Enthalpy at 298.15 K (Hartree): -389.473851
Free energy at 298.15 K (Hartree): -389.521486
Heat capacity at 298.15 K (cal/mol K): 39.382
Atomization energy at 0 K (kcal/mol): -2285.6325065101
Atomization energy at 298.15 K (kcal/mol): -2301.1263312291
Atomization enthalpy at 298.15 K (kcal/mol): -2315.352587768
Atomization free energy at 298.15 K (kcal/mol): -2118.838104274