Molecule SMILES: CC(C)C1OC1C
Rotational constants A, B, C (GHz): 4.10259, 1.83366, 1.49805
Dipole moment mu (Debye): 1.758
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3428
Electronic spatial extent r2 (Bohr^2): 905.0786
Zero-point vibrational energy (Hartree): 0.169584
Internal energy at 0 K (Hartree): -310.912792
Internal energy at 298.15 K (Hartree): -310.904256
Enthalpy at 298.15 K (Hartree): -310.903312
Free energy at 298.15 K (Hartree): -310.9455
Heat capacity at 298.15 K (cal/mol K): 30.848
Atomization energy at 0 K (kcal/mol): -1734.6262662451
Atomization energy at 298.15 K (kcal/mol): -1746.156116611
Atomization enthalpy at 298.15 K (kcal/mol): -1756.826279647
Atomization free energy at 298.15 K (kcal/mol): -1610.779207478